3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C20H30O2 — CID 22316488

IUPAC3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C20H30O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-19,21H,5-11H2,1-3H3
InChIKeyYHUKDDAMJMEQCF-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.45
Rot. Bonds1

About 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 22316488) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID22316488
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C20H30O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-19,21H,5-11H2,1-3H3
InChIKeyYHUKDDAMJMEQCF-UHFFFAOYSA-N
XLogP4.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 21492238
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18639151
(1S)-1-[(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 67787575
(8S,9S,13S,14S,17R)-1-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70137508
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
(8S,9S,13R,14S)-3-methoxy-13,16,16-trimethyl-4,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 154332393
(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576493
(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576492
(8R,9S,13S,14S)-17-ethenylidene-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 87442186
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
(2R,7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,7,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54380979

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 22316488) is 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is COC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(O)CCC12.
What is the InChIKey of 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is YHUKDDAMJMEQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-19,21H,5-11H2,1-3H3.
What are the key properties of 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 302.46 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22316488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).