(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one

C26H38O2 — CID 11876184

IUPAC(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
SMILESCC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C26H38O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)17(2)27/h15-16,18,20-21,23H,5-14H2,1-4H3/t16-,18+,20+,21+,23+,24+,25-,26+/m0/s1
InChIKeyOAICPORQJIVREU-YVWLGYHYSA-N
MW382.59 g/mol
LogP6.14
Rot. Bonds1

About (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one

(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one (PubChem CID 11876184) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
PubChem CID11876184
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
SMILESCC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C26H38O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)17(2)27/h15-16,18,20-21,23H,5-14H2,1-4H3/t16-,18+,20+,21+,23+,24+,25-,26+/m0/s1
InChIKeyOAICPORQJIVREU-YVWLGYHYSA-N
XLogP6.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one with MolForge

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Related Compounds

(4aR,6aS,6bS,10aR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 101006675
(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-(1,1-dihydroxyethoxy)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87996239
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone
CID 24895689
(6S,8S,9S,10R,14S,17R)-17-acetyl-17-hydroxy-6,10-dimethyl-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138478832
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-(3,3,3-trideuterioprop-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169438719

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one?
The IUPAC name of (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one (CID 11876184) is (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one.
What is the SMILES notation for (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one?
The canonical SMILES for (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one is CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one?
The InChIKey is OAICPORQJIVREU-YVWLGYHYSA-N. The full InChI is InChI=1S/C26H38O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)17(2)27/h15-16,18,20-21,23H,5-14H2,1-4H3/t16-,18+,20+,21+,23+,24+,25-,26+/m0/s1.
What are the key properties of (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one?
(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one has a molecular weight of 382.59 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one is sourced from PubChem (CID 11876184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).