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Home> Hot Product Listed L   > Lanost-8-en-21-oicacid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3b,16a)-
1216418-07-3 structure

Lanost-8-en-21-oicacid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3b,16a)-

Iupac Name:4-acetamidobenzenesulfonyl chloride
CAS No.:1216418-07-3
EINECS(EC#): 240-901-8
Molecular Weight:239.62
Molecular Formula:C12H14N2O7 (isomer)
Names and Identifiers
Synonyms

(3b,16a)-3-(acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid 3-O-Acetyltumulosic acid AMBAP29070-92-6 bdbm50292363 C17044 chebi:80885 CHEMBL468034 CS-5368 EBD31800 Eburica-8,24(28)-dien-21-oicacid, 3b,16a-dihydroxy-, 3-acetate (6CI) HY-N0371 Lanost-8-en-21-oic acid,3b,16a-dihydroxy-24-methylene-, 3-acetate (8CI) N2581 NSC 244427 pachymic acid Q-100369 SC-15896 X2FCK16QAH

Inchi
InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)/i2+1,3+1,4+1,5+1,7+1,8+1
InChkey
GRDXCFKBQWDAJH-CLQMYPOBSA-N
Canonical Smiles
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)Cl
Properties
Appearance
White Powder
Density
1.477
Boiling Point
295.7°C at 760 mmHg
Flash Point
231.3°C
Safety and Handling
Specification

The Pachymic acid, with the CAS registry number 29070-92-6, is also known as CCRIS 7792 and Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-. It belongs to the product category of Natural metabolites. This chemical's molecular formula is C33H52O5 and formula weight is 528.76. What's more, both its IUPAC name and systematic name are the same which is called (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-Acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid. This chemical is white powder.

Physical properties about this chemical are: (1)ACD/LogP: 8.59; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.61; (4)ACD/LogD (pH 7.4): 5.81; (5)ACD/BCF (pH 5.5): 208165.61; (6)ACD/BCF (pH 7.4): 3270.92; (7)ACD/KOC (pH 5.5): 117415.01; (8)ACD/KOC (pH 7.4): 1844.95; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 150.61 cm3; (15)Molar Volume: 480 cm3; (16)Surface Tension: 44.1 dyne/cm; (17)Density: 1.1 g/cm3; (18)Flash Point: 184.7 °C; (19)Enthalpy of Vaporization: 104.23 kJ/mol; (20)Boiling Point: 612.2 °C at 760 mmHg; (21)Vapour Pressure: 1.51E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]4CC[C@@]3(C/2=C(/[C@]1([C@]([C@H]([C@H](O)C1)[C@H](C(=O)O)CCC(=C)/C(C)C)(C)CC\2)C)CC[C@H]3C4(C)C)C)C
(2)InChI: InChI=1/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
(3)InChIKey: VDYCLYGKCGVBHN-DRCQUEPLBX

Computational chemical data
  • Molecular Weight:239.62g/mol
  • Molecular Formula:C12H14N2O7
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:239.011
  • Monoisotopic Mass:239.011
  • Complexity:301
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:71.6A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:6
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAACAiB0AAywYLAAAKI ACVSUHDCAAAhAgAIiBgAZIgIICLAkZGEIAhglADIyAcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAA AA==
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