1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone

C25H38O2 — CID 2854334

IUPAC1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone
SMILESCC(=O)C12CCCCC1CC1C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H38O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h7,18-22,27H,4-6,8-15H2,1-3H3
InChIKeyNTISSUBFZAIVDS-UHFFFAOYSA-N
MW370.58 g/mol
LogP5.69
Rot. Bonds1

About 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone

1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone (PubChem CID 2854334) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone
PubChem CID2854334
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone
SMILESCC(=O)C12CCCCC1CC1C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H38O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h7,18-22,27H,4-6,8-15H2,1-3H3
InChIKeyNTISSUBFZAIVDS-UHFFFAOYSA-N
XLogP5.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone with MolForge

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Related Compounds

1-[(2S,4aR,4bR,6aR,6bR,10aR,11aR,11bS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 124899393
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702
[(2R,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 7091673
1-[(2S,4aR,4bS,6aS,6bS,10aS,11aS,11bR)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 99565905
1-[(4aR,4bS,6aS,10aR,11aS,11bR)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 135639232
1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 171979172
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate
CID 99568896
[(2S,4aS,4bR,6aR,6bR,10aS,11aR,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate
CID 163069614
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
(1R,2S,4S,6S,7S,10S,11R,14S)-6-ethanehydrazonoyl-7,11-dimethylpentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 11078403

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone?
The IUPAC name of 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone (CID 2854334) is 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone?
The canonical SMILES for 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone is CC(=O)C12CCCCC1CC1C3CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone?
The InChIKey is NTISSUBFZAIVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h7,18-22,27H,4-6,8-15H2,1-3H3.
What are the key properties of 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone?
1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone has a molecular weight of 370.58 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone is sourced from PubChem (CID 2854334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).