17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C20H30O3 — CID 3580302

IUPAC17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESCOC1CCC2(C)C(=CCC3C2CCC2(C)C(O)C(=O)CC32)C1
InChIInChI=1S/C20H30O3/c1-19-8-6-13(23-3)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(21)18(20)22/h4,13-16,18,22H,5-11H2,1-3H3
InChIKeyFTVVRNPVTQSSQO-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.50
Rot. Bonds1

About 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 3580302) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID3580302
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESCOC1CCC2(C)C(=CCC3C2CCC2(C)C(O)C(=O)CC32)C1
InChIInChI=1S/C20H30O3/c1-19-8-6-13(23-3)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(21)18(20)22/h4,13-16,18,22H,5-11H2,1-3H3
InChIKeyFTVVRNPVTQSSQO-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367
2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 45103137
10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 71436105
(3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 162930706
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 167070341
(8S,10aR,12aS)-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 58240606
(3S,8S,9S,10R,13R,14S,16R)-3-methoxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 99575390

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 3580302) is 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is COC1CCC2(C)C(=CCC3C2CCC2(C)C(O)C(=O)CC32)C1.
What is the InChIKey of 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is FTVVRNPVTQSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-8-6-13(23-3)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(21)18(20)22/h4,13-16,18,22H,5-11H2,1-3H3.
What are the key properties of 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 318.46 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 3580302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).