(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C20H30O3 — CID 89007216

IUPAC(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOC1(OC)CCC2=C(CCC3C2CC[C@]2(C)C(O)=CCC32)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/h7,15-17,21H,4-6,8-12H2,1-3H3/t15?,16?,17?,19-/m0/s1
InChIKeyUJDBWMVAGMZTRS-QMUDONBSSA-N
MW318.46 g/mol
LogP4.74
Rot. Bonds2

About (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 89007216) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID89007216
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOC1(OC)CCC2=C(CCC3C2CC[C@]2(C)C(O)=CCC32)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/h7,15-17,21H,4-6,8-12H2,1-3H3/t15?,16?,17?,19-/m0/s1
InChIKeyUJDBWMVAGMZTRS-QMUDONBSSA-N
XLogP4.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-16-methylidene-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66867509
(13S)-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-one
CID 59617863
17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol
CID 89097584
17-fluoro-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 22950893
(13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 160841742
(7R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154825461
17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
CID 22958113
(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 10762626
(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol
CID 10619206
(8'S,9'S,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-16'-carbaldehyde
CID 90800799
3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 85398405
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180

Frequently Asked Questions

What is the IUPAC name of (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 89007216) is (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol is COC1(OC)CCC2=C(CCC3C2CC[C@]2(C)C(O)=CCC32)C1.
What is the InChIKey of (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is UJDBWMVAGMZTRS-QMUDONBSSA-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/h7,15-17,21H,4-6,8-12H2,1-3H3/t15?,16?,17?,19-/m0/s1.
What are the key properties of (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 318.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 89007216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).