(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C21H26O2 — CID 11098954

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O2/c1-3-4-14-11-17-13(12-19(14)22)5-6-16-15(17)9-10-21(2)18(16)7-8-20(21)23/h3,11-12,15-16,18,22H,1,4-10H2,2H3/t15-,16+,18-,21-/m0/s1
InChIKeyREIMKYMTENJOGJ-HPNQWNLUSA-N
MW310.44 g/mol
LogP4.55
Rot. Bonds2

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 11098954) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID11098954
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O2/c1-3-4-14-11-17-13(12-19(14)22)5-6-16-15(17)9-10-21(2)18(16)7-8-20(21)23/h3,11-12,15-16,18,22H,1,4-10H2,2H3/t15-,16+,18-,21-/m0/s1
InChIKeyREIMKYMTENJOGJ-HPNQWNLUSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 11098954) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is REIMKYMTENJOGJ-HPNQWNLUSA-N. The full InChI is InChI=1S/C21H26O2/c1-3-4-14-11-17-13(12-19(14)22)5-6-16-15(17)9-10-21(2)18(16)7-8-20(21)23/h3,11-12,15-16,18,22H,1,4-10H2,2H3/t15-,16+,18-,21-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 310.44 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11098954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).