(6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H30O2 — CID 10566304

IUPAC(6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=CCCC[C@]34C)OC
InChIInChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13-,14-,15-,17-,19+,20-/m0/s1
InChIKeyBBWNGNWLDMFXAW-SWXUPSNXSA-N
MW302.50 g/mol
LogP3.80
Rot. Bonds1

About (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 10566304) has the molecular formula C20H30O2 and a molecular weight of 302.50 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID10566304
Molecular FormulaC20H30O2
Molecular Weight302.50 g/mol
Exact Mass302.22
IUPAC Name(6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=CCCC[C@]34C)OC
InChIInChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13-,14-,15-,17-,19+,20-/m0/s1
InChIKeyBBWNGNWLDMFXAW-SWXUPSNXSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity522

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 10566304) is (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=CCCC[C@]34C)OC.
What is the InChIKey of (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is BBWNGNWLDMFXAW-SWXUPSNXSA-N. The full InChI is InChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13-,14-,15-,17-,19+,20-/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 302.50 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10566304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).