(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane

C21H34O2 — CID 144728637

IUPAC(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
SMILESC.CC12CC[C@](C)(O)CC1=CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C20H30O2.CH4/c1-18(22)10-11-19(2)13(12-18)4-5-14-15-6-7-17(21)20(15,3)9-8-16(14)19;/h4,14-16,22H,5-12H2,1-3H3;1H4/t14-,15?,16?,18-,19?,20-;/m0./s1
InChIKeyXMTVPCRGSRYPEK-JMPGVGSOSA-N
MW318.50 g/mol
LogP4.91
Rot. Bonds

About (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane

(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane (PubChem CID 144728637) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane.

Molecular Properties

Compound Name(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
PubChem CID144728637
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
SMILESC.CC12CC[C@](C)(O)CC1=CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C20H30O2.CH4/c1-18(22)10-11-19(2)13(12-18)4-5-14-15-6-7-17(21)20(15,3)9-8-16(14)19;/h4,14-16,22H,5-12H2,1-3H3;1H4/t14-,15?,16?,18-,19?,20-;/m0./s1
InChIKeyXMTVPCRGSRYPEK-JMPGVGSOSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434156
3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11689396
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67639981
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 90025916
(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 144551942
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11538920

Frequently Asked Questions

What is the IUPAC name of (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane?
The IUPAC name of (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane (CID 144728637) is (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane.
What is the SMILES notation for (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane?
The canonical SMILES for (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane is C.CC12CC[C@](C)(O)CC1=CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane?
The InChIKey is XMTVPCRGSRYPEK-JMPGVGSOSA-N. The full InChI is InChI=1S/C20H30O2.CH4/c1-18(22)10-11-19(2)13(12-18)4-5-14-15-6-7-17(21)20(15,3)9-8-16(14)19;/h4,14-16,22H,5-12H2,1-3H3;1H4/t14-,15?,16?,18-,19?,20-;/m0./s1.
What are the key properties of (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane?
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane has a molecular weight of 318.50 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane is sourced from PubChem (CID 144728637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).