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

C20H30O3 — CID 10805526

IUPAC(1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@@]1(C)C=C2[C@@H](CC1)[C@]1(C)CC(=O)C[C@](C)(CO)[C@H]1C[C@@H]2O
InChIInChI=1S/C20H30O3/c1-5-18(2)7-6-15-14(11-18)16(23)8-17-19(3,12-21)9-13(22)10-20(15,17)4/h5,11,15-17,21,23H,1,6-10,12H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyIELVJZDCYZGSKG-BGSOWLKRSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds2

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

(1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (PubChem CID 10805526) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID10805526
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@@]1(C)C=C2[C@@H](CC1)[C@]1(C)CC(=O)C[C@](C)(CO)[C@H]1C[C@@H]2O
InChIInChI=1S/C20H30O3/c1-5-18(2)7-6-15-14(11-18)16(23)8-17-19(3,12-21)9-13(22)10-20(15,17)4/h5,11,15-17,21,23H,1,6-10,12H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyIELVJZDCYZGSKG-BGSOWLKRSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The IUPAC name of (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (CID 10805526) is (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.
What is the SMILES notation for (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The canonical SMILES for (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is C=C[C@@]1(C)C=C2[C@@H](CC1)[C@]1(C)CC(=O)C[C@](C)(CO)[C@H]1C[C@@H]2O.
What is the InChIKey of (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The InChIKey is IELVJZDCYZGSKG-BGSOWLKRSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)7-6-15-14(11-18)16(23)8-17-19(3,12-21)9-13(22)10-20(15,17)4/h5,11,15-17,21,23H,1,6-10,12H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
(1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 10805526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).