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128397-09-1 | Benzo[3,4]-18-norandrosta-3,5,15-triene-3(2'H)-carboxylic acid, 3',4',5',6'-tetrahydro-3'-hydroxy-15-(hydroxymethyl)-3',4',9,14,17,17-hexamethyl-, (3β,3'α,4β,4'α,8α,9β,10α,13α,14β)-
CAS No: 128397-09-1 Catalog No: AG000Y28 MDL No:MFCD17214838
Product Description
Catalog Number:
AG000Y28
Chemical Name:
Benzo[3,4]-18-norandrosta-3,5,15-triene-3(2'H)-carboxylic acid, 3',4',5',6'-tetrahydro-3'-hydroxy-15-(hydroxymethyl)-3',4',9,14,17,17-hexamethyl-, (3β,3'α,4β,4'α,8α,9β,10α,13α,14β)-
CAS Number:
128397-09-1
MDL Number:
MFCD17214838
IUPAC Name:
(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
InChI:
InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
InChI Key:
YFLYOZWZPSYMPX-DCLYBNOZSA-N
Properties
Complexity:
978
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
470.34g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
470.694g/mol
Monoisotopic Mass:
470.34g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
Literature
| Title | Journal |
|---|---|
| Terpenoids from Salvia trijuga. | Journal of natural products 20100625 |
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