(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C21H28O2 — CID 23519610

IUPAC(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC=C[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H28O2/c1-4-13-11-14-12-15(23-3)5-6-16(14)17-9-10-21(2)18(20(13)17)7-8-19(21)22/h4-6,12-13,17-20,22H,1,7-11H2,2-3H3/t13-,17-,18+,19+,20-,21+/m1/s1
InChIKeyFMSRUSXYIHHQFT-VWMZNVFKSA-N
MW312.45 g/mol
LogP4.32
Rot. Bonds2

About (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 23519610) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID23519610
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC=C[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H28O2/c1-4-13-11-14-12-15(23-3)5-6-16(14)17-9-10-21(2)18(20(13)17)7-8-19(21)22/h4-6,12-13,17-20,22H,1,7-11H2,2-3H3/t13-,17-,18+,19+,20-,21+/m1/s1
InChIKeyFMSRUSXYIHHQFT-VWMZNVFKSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947
(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
(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
(8S,9S,13S,14S,17S)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 92961862
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045
(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
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(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
ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
CID 86588527
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 23519610) is (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C=C[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12.
What is the InChIKey of (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is FMSRUSXYIHHQFT-VWMZNVFKSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-13-11-14-12-15(23-3)5-6-16(14)17-9-10-21(2)18(20(13)17)7-8-19(21)22/h4-6,12-13,17-20,22H,1,7-11H2,2-3H3/t13-,17-,18+,19+,20-,21+/m1/s1.
What are the key properties of (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 312.45 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 23519610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).