(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C21H28O2 — CID 90702766

IUPAC(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@]2(C)C(O)CC[C@H]2[C@@H]2C(C)Cc3cc(OC)ccc3[C@@H]12
InChIInChI=1S/C21H28O2/c1-12-9-14-10-15(23-4)5-6-16(14)19-13(2)11-21(3)17(20(12)19)7-8-18(21)22/h5-6,10,12,17-20,22H,2,7-9,11H2,1,3-4H3/t12?,17-,18?,19+,20-,21-/m0/s1
InChIKeyJIHIVKIHLCKQDG-PQDFYMHRSA-N
MW312.45 g/mol
LogP4.32
Rot. Bonds1

About (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 90702766) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID90702766
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@]2(C)C(O)CC[C@H]2[C@@H]2C(C)Cc3cc(OC)ccc3[C@@H]12
InChIInChI=1S/C21H28O2/c1-12-9-14-10-15(23-4)5-6-16(14)19-13(2)11-21(3)17(20(12)19)7-8-18(21)22/h5-6,10,12,17-20,22H,2,7-9,11H2,1,3-4H3/t12?,17-,18?,19+,20-,21-/m0/s1
InChIKeyJIHIVKIHLCKQDG-PQDFYMHRSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

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CID 23519610
(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 91602524
(7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59257807
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 141064216
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968
(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59879226
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
(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
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Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 90702766) is (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C=C1C[C@]2(C)C(O)CC[C@H]2[C@@H]2C(C)Cc3cc(OC)ccc3[C@@H]12.
What is the InChIKey of (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is JIHIVKIHLCKQDG-PQDFYMHRSA-N. The full InChI is InChI=1S/C21H28O2/c1-12-9-14-10-15(23-4)5-6-16(14)19-13(2)11-21(3)17(20(12)19)7-8-18(21)22/h5-6,10,12,17-20,22H,2,7-9,11H2,1,3-4H3/t12?,17-,18?,19+,20-,21-/m0/s1.
What are the key properties of (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 312.45 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 90702766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).