[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate

C29H40O4 — CID 70541213

IUPAC[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O4/c1-18(7-12-26(32)27(3,4)33-19(2)30)23-10-11-24-22-9-8-20-17-21(31)13-15-28(20,5)25(22)14-16-29(23,24)6/h8-9,13,15,17-18,22-25H,7,10-12,14,16H2,1-6H3/t18-,22+,23-,24+,25+,28+,29-/m1/s1
InChIKeyZVWRWXBTFDWMCB-PVEWPBSTSA-N
MW452.64 g/mol
LogP6.01
Rot. Bonds6

About [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate

[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate (PubChem CID 70541213) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate.

Molecular Properties

Compound Name[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate
PubChem CID70541213
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O4/c1-18(7-12-26(32)27(3,4)33-19(2)30)23-10-11-24-22-9-8-20-17-21(31)13-15-28(20,5)25(22)14-16-29(23,24)6/h8-9,13,15,17-18,22-25H,7,10-12,14,16H2,1-6H3/t18-,22+,23-,24+,25+,28+,29-/m1/s1
InChIKeyZVWRWXBTFDWMCB-PVEWPBSTSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 13035007
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312726
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
(8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
CID 163045794
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 145476874
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate?
The IUPAC name of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate (CID 70541213) is [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate.
What is the SMILES notation for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate?
The canonical SMILES for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate?
The InChIKey is ZVWRWXBTFDWMCB-PVEWPBSTSA-N. The full InChI is InChI=1S/C29H40O4/c1-18(7-12-26(32)27(3,4)33-19(2)30)23-10-11-24-22-9-8-20-17-21(31)13-15-28(20,5)25(22)14-16-29(23,24)6/h8-9,13,15,17-18,22-25H,7,10-12,14,16H2,1-6H3/t18-,22+,23-,24+,25+,28+,29-/m1/s1.
What are the key properties of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate?
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate has a molecular weight of 452.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptan-2-yl] acetate is sourced from PubChem (CID 70541213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).