(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C27H32O2 — CID 91374443

IUPAC(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC=COc1cc2c(cc1-c1cccc(C)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C27H32O2/c1-4-29-25-15-19-8-9-21-20(12-13-27(3)24(21)10-11-26(27)28)22(19)16-23(25)18-7-5-6-17(2)14-18/h4-7,14-16,20-21,24,26,28H,1,8-13H2,2-3H3/t20-,21+,24-,26-,27-/m0/s1
InChIKeyFLOGJXJOGHNOCZ-WRHIHAPESA-N
MW388.55 g/mol
LogP6.40
Rot. Bonds3

About (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91374443) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID91374443
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC=COc1cc2c(cc1-c1cccc(C)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C27H32O2/c1-4-29-25-15-19-8-9-21-20(12-13-27(3)24(21)10-11-26(27)28)22(19)16-23(25)18-7-5-6-17(2)14-18/h4-7,14-16,20-21,24,26,28H,1,8-13H2,2-3H3/t20-,21+,24-,26-,27-/m0/s1
InChIKeyFLOGJXJOGHNOCZ-WRHIHAPESA-N
XLogP6.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(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
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(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
(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
(E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one
CID 101436254

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 91374443) is (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C=COc1cc2c(cc1-c1cccc(C)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is FLOGJXJOGHNOCZ-WRHIHAPESA-N. The full InChI is InChI=1S/C27H32O2/c1-4-29-25-15-19-8-9-21-20(12-13-27(3)24(21)10-11-26(27)28)22(19)16-23(25)18-7-5-6-17(2)14-18/h4-7,14-16,20-21,24,26,28H,1,8-13H2,2-3H3/t20-,21+,24-,26-,27-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 388.55 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91374443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).