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

C34H51F3O4S — CID 139401249

IUPAC(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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(C[C@H](O)C(F)(F)F)S(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@H]21
InChIInChI=1S/C34H51F3O4S/c1-4-6-12-31-29(16-15-26-22-33(39,5-2)18-17-30(26)31)25-14-13-24(20-25)23(3)19-28(21-32(38)34(35,36)37)42(40,41)27-10-8-7-9-11-27/h7-11,15,23-25,28-32,38-39H,4-6,12-14,16-22H2,1-3H3/t23-,24+,25-,28?,29+,30+,31+,32+,33+/m1/s1
InChIKeyQLZANHMYSBRPRS-DXNRCYEJSA-N
MW612.84 g/mol
LogP8.28
Rot. Bonds12

About (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol (PubChem CID 139401249) has the molecular formula C34H51F3O4S and a molecular weight of 612.84 g/mol. Its IUPAC name is (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol
PubChem CID139401249
Molecular FormulaC34H51F3O4S
Molecular Weight612.84 g/mol
Exact Mass612.35
IUPAC Name(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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(C[C@H](O)C(F)(F)F)S(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@H]21
InChIInChI=1S/C34H51F3O4S/c1-4-6-12-31-29(16-15-26-22-33(39,5-2)18-17-30(26)31)25-14-13-24(20-25)23(3)19-28(21-32(38)34(35,36)37)42(40,41)27-10-8-7-9-11-27/h7-11,15,23-25,28-32,38-39H,4-6,12-14,16-22H2,1-3H3/t23-,24+,25-,28?,29+,30+,31+,32+,33+/m1/s1
InChIKeyQLZANHMYSBRPRS-DXNRCYEJSA-N
XLogP8.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol (CID 139401249) is (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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(C[C@H](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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol?
The InChIKey is QLZANHMYSBRPRS-DXNRCYEJSA-N. The full InChI is InChI=1S/C34H51F3O4S/c1-4-6-12-31-29(16-15-26-22-33(39,5-2)18-17-30(26)31)25-14-13-24(20-25)23(3)19-28(21-32(38)34(35,36)37)42(40,41)27-10-8-7-9-11-27/h7-11,15,23-25,28-32,38-39H,4-6,12-14,16-22H2,1-3H3/t23-,24+,25-,28?,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol has a molecular weight of 612.84 g/mol, XLogP of 8.28, 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,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]cyclopentyl]-5-butyl-2-ethyl-3,4,4a,5,6,7-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 139401249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).