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Home> Encyclopedia > Hot Product Listed 9   > 9,19-Cyclopregnan-16-ol,4,4,14-trimethyl-3,20-bis(methylamino)-, (3b,5a,16a,20S)-
860-79-7 structure

9,19-Cyclopregnan-16-ol,4,4,14-trimethyl-3,20-bis(methylamino)-, (3b,5a,16a,20S)-

CAS No.:860-79-7
Molecular Weight:402.667
Molecular Formula:C26H46N2O (isomer)
Names and Identifiers
Synonyms

(1s,3r,6s,8r,11s,12s,14r,15s,16r)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0(1),(3).0(3),?.0(1)(2),(1)?]octadecan-14-ol (1s,3r,6s,8r,11s,12s,14r,15s,16r)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1s)-1-(methylamino)ethyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-ol (2ar,3s,4r,5as,5bs,7ar,9s,11ar,12as)-2a,5a,8,8-tetramethyl-9-(methylamino)-3-((s)-1-(methylamino)ethyl)tetradecahydro-1h,12h-cyclopenta[a]cyclopropa[e]phenanthren-4-ol 51gy352868 860c797 9,19-Cyclo-5a,9b-pregnan-16a-ol, 4,4,14-trimethyl-3b,20a-bis(methylamino)- (7CI,8CI) AC1L635S AMBAP2255-38-1 AS-17717 bebuxine c26h46n2o CHEMBL3348842 cyclovirobuxin d (bebuxine) cyclovirobuxin d(bebuxine) cyclovirobuxind Cyclovirobuxine DR002371 I06-1729 MOLPORT-016-633-348 NCGC00346606-01 nsc 91722 nsc91722 nsc-91722 Q-100865 S2402 SCHEMBL3385409 ST51051283 unii-51gy352868 V1510 ZINC4919236

Inchi
InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
InChkey
GMNAPBAUIVITMI-ABNIRSKTSA-N
Canonical Smiles
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
Isomers Smiles
C[C@@H]([C@H]1[C@@H](CC2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CC[C@@H](C5(C)
C)NC)C)C)O)NC
Properties
Density
1.06
Boiling Point
495.7 °C at 760 mmHg
Refractive Index
1.551
Flash Point
34.1 °C
Safety and Handling
Safety

Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 9200ug/kg (9.2mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 3, Pg. 101, 1982.
mouse LD50 intravenous 8900ug/kg (8.9mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 3, Pg. 101, 1982.
mouse LD50 oral 293mg/kg (293mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 3, Pg. 101, 1982.

Specification

 Cyclovirobuxin D ,its CAS NO. is 860-79-7,the synonyms is 9,19-Cyclopregnane-3,20-diamine,n,n',4,4,14-pentamethyl-, (3,5,20s)- ; Cyclovirobuxine ; 9,19-Cyclo-5-alpha,9-beta-pregnan-16-alpha-ol,4,4,14-trimethyl-3-beta,20-alpha ; Bebuxine ; -Bis(methylamino)- ; Cvb-d ; Cyclovirobuxind .

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:402.667g/mol
  • Molecular Formula:C26H46N2O
  • Compound Is Canonicalized:True
  • Exact Mass:402.361
  • Monoisotopic Mass:402.361
  • Complexity:692
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:44.3A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7IAAAAAAAAAAAAAAAGAAAAYAAAAAwYMAABgAAAGDAAAAAHgAQCAAADzzhgAYCAALAAgAA AAAAAAAAAAAAAAAAAIAIAAAAEAIAgAAEQAAGEAAAAAGQwPAPgAAAAAAAAACQAASAACQAAYAADAAA AA==
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