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Kauran-18-oic acid, 16,17-dihydroxy-, (4α)-(CAS No. 3301-61-9)

Kauran-18-oic acid, 16,17-dihydroxy-, (4α)- C20H32O4 (cas 3301-61-9) Molecular Structure

3301-61-9 Structure

Identification and Related Records

【Name】
Kauran-18-oic acid, 16,17-dihydroxy-, (4α)-
【CAS Registry number】
3301-61-9
【Synonyms】
ent-16beta,17-Dihydroxy-19-kauranoic acid
Kauran-18-oicacid, 16,17-dihydroxy- (7CI,8CI)
1H-2,10a-Ethanophenanthrene, kauran-18-oicacid deriv.
(-)-16,17-Dihydroxy-16b-kauran-19-oic acid
16,17-Dihydroxy-16b-(-)-kauran-19-oic acid
16a,17-Hydroxy-(-)-kauran-19-oic acid
16b,17-Dihydroxy-ent-kauran-19-oicacid
ent-16,17-Dihydroxykauran-19-oic acid
ent-16b,17-Dihydroxykauran-19-oic acid
E-16α,17-Dihydroxykauran-19-oic acid
【Molecular Formula】
C20H32O4 (Products with the same molecular formula)
【Molecular Weight】
336.4657
【Inchi】
InChI=1/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
【Canonical SMILES】
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
【Isomers smiles】
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O

Chemical and Physical Properties

【Density】
1.22g/cm3
【Boiling Point】
505.6°Cat760mmHg
【Refractive Index】
1.577
【Flash Point】
273.6°C
【Computed Properties】
Molecular Weight:336.46568 [g/mol]
Molecular Formula:C20H32O4
XLogP3-AA:3.4
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:2
Exact Mass:336.23006
MonoIsotopic Mass:336.23006
Topological Polar Surface Area:77.8
Heavy Atom Count:24
Formal Charge:0
Complexity:562
Isotope Atom Count:0
Defined Atom Stereocenter Count:7
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.8
CID Conformer Count:2

Supplier Location

Top Suppliers

Hui Chem Company Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-60542966
Boc Sciences
Country:United StatesUnited States
Business Type:Manufacturer
Telephone:1-631-5046093

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