[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate

C27H40O4 — CID 163114105

IUPAC[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)CC([C@@H]3CC=C(C)C(=O)C3)=C[C@@H](O)[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C27H40O4/c1-16-8-9-18(12-20(16)29)19-13-21(30)23-26(5,14-19)15-22(31-17(2)28)24-25(3,4)10-7-11-27(23,24)6/h8,13,18,21-24,30H,7,9-12,14-15H2,1-6H3/t18-,21-,22+,23+,24+,26-,27-/m1/s1
InChIKeyUQPATSBEEBABDM-ZLNDANPTSA-N
MW428.61 g/mol
LogP5.39
Rot. Bonds2

About [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate

[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate (PubChem CID 163114105) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate
PubChem CID163114105
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)CC([C@@H]3CC=C(C)C(=O)C3)=C[C@@H](O)[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C27H40O4/c1-16-8-9-18(12-20(16)29)19-13-21(30)23-26(5,14-19)15-22(31-17(2)28)24-25(3,4)10-7-11-27(23,24)6/h8,13,18,21-24,30H,7,9-12,14-15H2,1-6H3/t18-,21-,22+,23+,24+,26-,27-/m1/s1
InChIKeyUQPATSBEEBABDM-ZLNDANPTSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate with MolForge

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Related Compounds

[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
CID 162870215
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675
9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 85167508
[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
CID 163042812
[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
CID 23628189
[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
CID 23266000
[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
CID 175902742
[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate
CID 102024983
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
CID 16739250
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate?
The IUPAC name of [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate (CID 163114105) is [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate?
The canonical SMILES for [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)CC([C@@H]3CC=C(C)C(=O)C3)=C[C@@H](O)[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate?
The InChIKey is UQPATSBEEBABDM-ZLNDANPTSA-N. The full InChI is InChI=1S/C27H40O4/c1-16-8-9-18(12-20(16)29)19-13-21(30)23-26(5,14-19)15-22(31-17(2)28)24-25(3,4)10-7-11-27(23,24)6/h8,13,18,21-24,30H,7,9-12,14-15H2,1-6H3/t18-,21-,22+,23+,24+,26-,27-/m1/s1.
What are the key properties of [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate?
[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate is sourced from PubChem (CID 163114105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).