(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H42F6O3 — CID 18646920

IUPAC(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOCOC([C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H42F6O3/c1-18(6-7-19(2)28(29(31,32)33,30(34,35)36)39-17-38-5)23-10-11-24-22-9-8-20-16-21(37)12-14-26(20,3)25(22)13-15-27(23,24)4/h6-9,18-19,21,23-25,37H,10-17H2,1-5H3/b7-6+/t18-,19+,21+,23-,24+,25+,26+,27-/m1/s1
InChIKeyVBGGNJBMJIVPMD-FXLUWOJDSA-N
MW564.65 g/mol
LogP8.16
Rot. Bonds7

About (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 18646920) has the molecular formula C30H42F6O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID18646920
Molecular FormulaC30H42F6O3
Molecular Weight564.65 g/mol
Exact Mass564.30
IUPAC Name(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOCOC([C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H42F6O3/c1-18(6-7-19(2)28(29(31,32)33,30(34,35)36)39-17-38-5)23-10-11-24-22-9-8-20-16-21(37)12-14-26(20,3)25(22)13-15-27(23,24)4/h6-9,18-19,21,23-25,37H,10-17H2,1-5H3/b7-6+/t18-,19+,21+,23-,24+,25+,26+,27-/m1/s1
InChIKeyVBGGNJBMJIVPMD-FXLUWOJDSA-N
XLogP8.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 18646920) is (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is COCOC([C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VBGGNJBMJIVPMD-FXLUWOJDSA-N. The full InChI is InChI=1S/C30H42F6O3/c1-18(6-7-19(2)28(29(31,32)33,30(34,35)36)39-17-38-5)23-10-11-24-22-9-8-20-16-21(37)12-14-26(20,3)25(22)13-15-27(23,24)4/h6-9,18-19,21,23-25,37H,10-17H2,1-5H3/b7-6+/t18-,19+,21+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 564.65 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 18646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).