(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C26H41F3N4O2 — CID 171642767

IUPAC(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCc1nnn(C[C@@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C26H41F3N4O2/c1-15(22(34)14-33-31-16(2)30-32-33)19-7-8-20-18-6-5-17-13-25(35,26(27,28)29)12-11-23(17,3)21(18)9-10-24(19,20)4/h15,17-22,34-35H,5-14H2,1-4H3/t15-,17+,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1
InChIKeyPELDQSFQRDSDIH-PDRAERHZSA-N
MW498.63 g/mol
LogP4.93
Rot. Bonds4

About (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 171642767) has the molecular formula C26H41F3N4O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID171642767
Molecular FormulaC26H41F3N4O2
Molecular Weight498.63 g/mol
Exact Mass498.32
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCc1nnn(C[C@@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C26H41F3N4O2/c1-15(22(34)14-33-31-16(2)30-32-33)19-7-8-20-18-6-5-17-13-25(35,26(27,28)29)12-11-23(17,3)21(18)9-10-24(19,20)4/h15,17-22,34-35H,5-14H2,1-4H3/t15-,17+,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1
InChIKeyPELDQSFQRDSDIH-PDRAERHZSA-N
XLogP4.93
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455153
(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 163584333
(1R,3R,4S)-4-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 134455049
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451606
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642749
17-(5-hydroxy-5-methylheptan-2-yl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123338130
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6S)-6-hydroxy-7,7-dimethyloctan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134452113
(3S,5R,8R,9S,10S,14S,17R)-3,10,13-trimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251362
3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid
CID 178033642
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 171642767) is (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is Cc1nnn(C[C@@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PELDQSFQRDSDIH-PDRAERHZSA-N. The full InChI is InChI=1S/C26H41F3N4O2/c1-15(22(34)14-33-31-16(2)30-32-33)19-7-8-20-18-6-5-17-13-25(35,26(27,28)29)12-11-23(17,3)21(18)9-10-24(19,20)4/h15,17-22,34-35H,5-14H2,1-4H3/t15-,17+,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 498.63 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 171642767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).