(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C21H32O3 — CID 70665717

IUPAC(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1(CO)CCC2=C(CC(C)C3C2CC[C@]2(C)C(=O)CCC32)C1
InChIInChI=1S/C21H32O3/c1-13-10-14-11-21(12-22,24-3)9-7-15(14)16-6-8-20(2)17(19(13)16)4-5-18(20)23/h13,16-17,19,22H,4-12H2,1-3H3/t13?,16?,17?,19?,20-,21?/m0/s1
InChIKeyOETQOURTZYVRFA-GZOQVFRJSA-N
MW332.48 g/mol
LogP3.90
Rot. Bonds2

About (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 70665717) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID70665717
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1(CO)CCC2=C(CC(C)C3C2CC[C@]2(C)C(=O)CCC32)C1
InChIInChI=1S/C21H32O3/c1-13-10-14-11-21(12-22,24-3)9-7-15(14)16-6-8-20(2)17(19(13)16)4-5-18(20)23/h13,16-17,19,22H,4-12H2,1-3H3/t13?,16?,17?,19?,20-,21?/m0/s1
InChIKeyOETQOURTZYVRFA-GZOQVFRJSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(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
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 21492238
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
[(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67743507
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(7R,8R,9S,13S,14S)-7-(3-hydroxypropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90966509
(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
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate
CID 3268846

Frequently Asked Questions

What is the IUPAC name of (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 70665717) is (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is COC1(CO)CCC2=C(CC(C)C3C2CC[C@]2(C)C(=O)CCC32)C1.
What is the InChIKey of (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OETQOURTZYVRFA-GZOQVFRJSA-N. The full InChI is InChI=1S/C21H32O3/c1-13-10-14-11-21(12-22,24-3)9-7-15(14)16-6-8-20(2)17(19(13)16)4-5-18(20)23/h13,16-17,19,22H,4-12H2,1-3H3/t13?,16?,17?,19?,20-,21?/m0/s1.
What are the key properties of (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 332.48 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).