[(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

C27H40O3 — CID 11893702

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@@H]3CCCC[C@]32C(C)=O)C1
InChIInChI=1S/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKeyHONOKMUVEQPOAM-XGZDTJBZSA-N
MW412.61 g/mol
LogP6.26
Rot. Bonds2

About [(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

[(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 (PubChem CID 11893702) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11893702
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@@H]3CCCC[C@]32C(C)=O)C1
InChIInChI=1S/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKeyHONOKMUVEQPOAM-XGZDTJBZSA-N
XLogP6.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-(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
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,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
[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 99565498
[(1R,2R,4S,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 124902458
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
(8-acetyl-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl) acetate
CID 4127501
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@@H]3CCCC[C@]32C(C)=O)C1.
What is the InChIKey of [(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?
The InChIKey is HONOKMUVEQPOAM-XGZDTJBZSA-N. The full InChI is InChI=1S/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21-,22-,23+,24-,25-,26-,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 412.61 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11893702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).