(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

C21H30O3 — CID 66867509

IUPAC(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
SMILESC=C1C[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C21H30O3/c1-13-11-18-17-6-5-14-12-21(23-3,24-4)10-8-15(14)16(17)7-9-20(18,2)19(13)22/h16-18H,1,5-12H2,2-4H3/t16-,17-,18+,20+/m1/s1
InChIKeySCCNGIIJJBIBQG-XSYGEPLQSA-N
MW330.47 g/mol
LogP4.43
Rot. Bonds2

About (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

(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 (PubChem CID 66867509) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66867509
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(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
SMILESC=C1C[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C21H30O3/c1-13-11-18-17-6-5-14-12-21(23-3,24-4)10-8-15(14)16(17)7-9-20(18,2)19(13)22/h16-18H,1,5-12H2,2-4H3/t16-,17-,18+,20+/m1/s1
InChIKeySCCNGIIJJBIBQG-XSYGEPLQSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.43
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-[(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
(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
(8R,9S,13S,14S,17R)-17-(1-methoxycyclohexyl)oxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572604
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(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
(8R,9S,10R,13S,14S)-6,10,13-trimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54425312
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-methylidene-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66886858
(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
(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 59111653

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is SCCNGIIJJBIBQG-XSYGEPLQSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-11-18-17-6-5-14-12-21(23-3,24-4)10-8-15(14)16(17)7-9-20(18,2)19(13)22/h16-18H,1,5-12H2,2-4H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.47 g/mol, XLogP of 4.43, 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-16-methylidene-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 66867509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).