(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H30O3 — CID 12598391

IUPAC(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h15-17H,4-12H2,1-3H3/t15-,16-,17+,19+/m1/s1
InChIKeyRHMXJSWKQJYEOA-VXNCWWDNSA-N
MW318.46 g/mol
LogP4.26
Rot. Bonds2

About (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 12598391) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID12598391
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h15-17H,4-12H2,1-3H3/t15-,16-,17+,19+/m1/s1
InChIKeyRHMXJSWKQJYEOA-VXNCWWDNSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 12598391) is (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is COC1(OC)CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is RHMXJSWKQJYEOA-VXNCWWDNSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h15-17H,4-12H2,1-3H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 318.46 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 12598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).