(1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

C21H32O3 — CID 3008605

IUPAC(1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)([C@H](O)CC(=O)[C@@]3(C)CC)[C@H]2C[C@H]1O
InChIInChI=1S/C21H32O3/c1-6-19(3)12-13-8-9-15-20(4,7-2)17(23)11-18(24)21(15,5)14(13)10-16(19)22/h6,12,14-16,18,22,24H,1,7-11H2,2-5H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKeyGQUWXJDJNAWHNN-MKIDGPAKSA-N
MW332.48 g/mol
LogP3.65
Rot. Bonds2

About (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

(1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one (PubChem CID 3008605) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
PubChem CID3008605
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)([C@H](O)CC(=O)[C@@]3(C)CC)[C@H]2C[C@H]1O
InChIInChI=1S/C21H32O3/c1-6-19(3)12-13-8-9-15-20(4,7-2)17(23)11-18(24)21(15,5)14(13)10-16(19)22/h6,12,14-16,18,22,24H,1,7-11H2,2-5H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKeyGQUWXJDJNAWHNN-MKIDGPAKSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one (CID 3008605) is (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one is C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)([C@H](O)CC(=O)[C@@]3(C)CC)[C@H]2C[C@H]1O.
What is the InChIKey of (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is GQUWXJDJNAWHNN-MKIDGPAKSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-19(3)12-13-8-9-15-20(4,7-2)17(23)11-18(24)21(15,5)14(13)10-16(19)22/h6,12,14-16,18,22,24H,1,7-11H2,2-5H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1.
What are the key properties of (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
(1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 332.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-1-ethyl-4,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 3008605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).