(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

C27H37F7O2 — CID 25240397

IUPAC(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
SMILES[2H][C@@H](C[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H37F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)20-14-21(36)22-18-7-6-16-13-17(35)8-11-23(16,2)19(18)9-12-24(20,22)3/h15-17,19-20,35H,4-14H2,1-3H3/t15-,16+,17+,19+,20-,23+,24-/m1/s1/i4D/t4-,15+,16-,17-,19-,20+,23-,24+/m0
InChIKeyCBABDIQZPIMJTP-HZVGTZRUSA-N
MW527.58 g/mol
LogP7.89
Rot. Bonds5

About (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

(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 (PubChem CID 25240397) has the molecular formula C27H37F7O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25240397
Molecular FormulaC27H37F7O2
Molecular Weight527.58 g/mol
Exact Mass527.27
IUPAC Name(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
SMILES[2H][C@@H](C[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H37F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)20-14-21(36)22-18-7-6-16-13-17(35)8-11-23(16,2)19(18)9-12-24(20,22)3/h15-17,19-20,35H,4-14H2,1-3H3/t15-,16+,17+,19+,20-,23+,24-/m1/s1/i4D/t4-,15+,16-,17-,19-,20+,23-,24+/m0
InChIKeyCBABDIQZPIMJTP-HZVGTZRUSA-N
XLogP7.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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,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
[(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,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
(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
[(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
(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3R,5S,9R,10S,13S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125030030
(3S,9R,10S,13R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57377680
(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
CID 22296516
(3R,4aR,6aS,7aR,10R,10aS,11bS)-10-[(2R)-5,5-dimethylhexan-2-yl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 129174638
(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284136

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H][C@@H](C[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CBABDIQZPIMJTP-HZVGTZRUSA-N. The full InChI is InChI=1S/C27H37F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)20-14-21(36)22-18-7-6-16-13-17(35)8-11-23(16,2)19(18)9-12-24(20,22)3/h15-17,19-20,35H,4-14H2,1-3H3/t15-,16+,17+,19+,20-,23+,24-/m1/s1/i4D/t4-,15+,16-,17-,19-,20+,23-,24+/m0.
What are the key properties of (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?
(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 has a molecular weight of 527.58 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25240397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).