(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol

C35H53F3O4S — CID 166880200

IUPAC(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CC(CC(C)(O)C(F)(F)F)S(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@H]21
InChIInChI=1S/C35H53F3O4S/c1-5-7-13-32-30(17-16-27-22-34(40,6-2)19-18-31(27)32)26-15-14-25(21-26)24(3)20-29(23-33(4,39)35(36,37)38)43(41,42)28-11-9-8-10-12-28/h8-12,16,24-26,29-32,39-40H,5-7,13-15,17-23H2,1-4H3/t24-,25+,26-,29?,30+,31+,32+,33?,34+/m1/s1
InChIKeyKSIJNPFSLFKLEV-METIVFSUSA-N
MW626.87 g/mol
LogP8.67
Rot. Bonds12

About (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol

(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol (PubChem CID 166880200) has the molecular formula C35H53F3O4S and a molecular weight of 626.87 g/mol. Its IUPAC name is (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol
PubChem CID166880200
Molecular FormulaC35H53F3O4S
Molecular Weight626.87 g/mol
Exact Mass626.36
IUPAC Name(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CC(CC(C)(O)C(F)(F)F)S(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@H]21
InChIInChI=1S/C35H53F3O4S/c1-5-7-13-32-30(17-16-27-22-34(40,6-2)19-18-31(27)32)26-15-14-25(21-26)24(3)20-29(23-33(4,39)35(36,37)38)43(41,42)28-11-9-8-10-12-28/h8-12,16,24-26,29-32,39-40H,5-7,13-15,17-23H2,1-4H3/t24-,25+,26-,29?,30+,31+,32+,33?,34+/m1/s1
InChIKeyKSIJNPFSLFKLEV-METIVFSUSA-N
XLogP8.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol (CID 166880200) is (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol is CCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CC(CC(C)(O)C(F)(F)F)S(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@H]21.
What is the InChIKey of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol?
The InChIKey is KSIJNPFSLFKLEV-METIVFSUSA-N. The full InChI is InChI=1S/C35H53F3O4S/c1-5-7-13-32-30(17-16-27-22-34(40,6-2)19-18-31(27)32)26-15-14-25(21-26)24(3)20-29(23-33(4,39)35(36,37)38)43(41,42)28-11-9-8-10-12-28/h8-12,16,24-26,29-32,39-40H,5-7,13-15,17-23H2,1-4H3/t24-,25+,26-,29?,30+,31+,32+,33?,34+/m1/s1.
What are the key properties of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol?
(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol has a molecular weight of 626.87 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 166880200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).