[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H39F7O3 — CID 15231301

IUPAC[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C4C(=O)C[C@H]([C@H](C)CCCC(F)(C(F)(F)F)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H39F7O3/c1-16(6-5-11-27(30,28(31,32)33)29(34,35)36)22-15-23(38)24-20-8-7-18-14-19(39-17(2)37)9-12-25(18,3)21(20)10-13-26(22,24)4/h16,18-19,21-22H,5-15H2,1-4H3/t16-,18+,19+,21+,22-,25+,26-/m1/s1
InChIKeyAIWXEYBEXPIWCN-AKZYZVEKSA-N
MW568.61 g/mol
LogP8.46
Rot. Bonds6

About [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 15231301) has the molecular formula C29H39F7O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID15231301
Molecular FormulaC29H39F7O3
Molecular Weight568.61 g/mol
Exact Mass568.28
IUPAC Name[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C4C(=O)C[C@H]([C@H](C)CCCC(F)(C(F)(F)F)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H39F7O3/c1-16(6-5-11-27(30,28(31,32)33)29(34,35)36)22-15-23(38)24-20-8-7-18-14-19(39-17(2)37)9-12-25(18,3)21(20)10-13-26(22,24)4/h16,18-19,21-22H,5-15H2,1-4H3/t16-,18+,19+,21+,22-,25+,26-/m1/s1
InChIKeyAIWXEYBEXPIWCN-AKZYZVEKSA-N
XLogP8.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(5S,9R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67830004
(3S,5S,9R,10S,13R,17R)-17-[(2R,4S)-4-deuterio-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 25240397
[(3R,5S,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54040756
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 70292293
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-pyridin-1-ium-1-yl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 22811050
(3S,5S,9R,10S,13R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 15231300
(5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 86736983
[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 57145395
[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363425
[(3S,5R,7R,9R,10S,13R,15S,17R)-7,15-diacetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91709766
[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089509
[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032665

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 15231301) is [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C4C(=O)C[C@H]([C@H](C)CCCC(F)(C(F)(F)F)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is AIWXEYBEXPIWCN-AKZYZVEKSA-N. The full InChI is InChI=1S/C29H39F7O3/c1-16(6-5-11-27(30,28(31,32)33)29(34,35)36)22-15-23(38)24-20-8-7-18-14-19(39-17(2)37)9-12-25(18,3)21(20)10-13-26(22,24)4/h16,18-19,21-22H,5-15H2,1-4H3/t16-,18+,19+,21+,22-,25+,26-/m1/s1.
What are the key properties of [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 568.61 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 15231301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).