(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol

C31H48O3S — CID 139400998

IUPAC(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CS(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@]21C
InChIInChI=1S/C31H48O3S/c1-5-7-13-29-28(17-16-26-21-31(32,6-2)19-18-30(26,29)4)25-15-14-24(20-25)23(3)22-35(33,34)27-11-9-8-10-12-27/h8-12,16,23-25,28-29,32H,5-7,13-15,17-22H2,1-4H3/t23-,24+,25-,28+,29+,30+,31+/m1/s1
InChIKeyDYZICXDZZBZZNU-ZWOYZMRBSA-N
MW500.79 g/mol
LogP7.60
Rot. Bonds9

About (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol

(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol (PubChem CID 139400998) has the molecular formula C31H48O3S and a molecular weight of 500.79 g/mol. Its IUPAC name is (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol
PubChem CID139400998
Molecular FormulaC31H48O3S
Molecular Weight500.79 g/mol
Exact Mass500.33
IUPAC Name(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CS(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@]21C
InChIInChI=1S/C31H48O3S/c1-5-7-13-29-28(17-16-26-21-31(32,6-2)19-18-30(26,29)4)25-15-14-24(20-25)23(3)22-35(33,34)27-11-9-8-10-12-27/h8-12,16,23-25,28-29,32H,5-7,13-15,17-22H2,1-4H3/t23-,24+,25-,28+,29+,30+,31+/m1/s1
InChIKeyDYZICXDZZBZZNU-ZWOYZMRBSA-N
XLogP7.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol (CID 139400998) is (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol is CCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CS(=O)(=O)c3ccccc3)C2)CC=C2C[C@](O)(CC)CC[C@@]21C.
What is the InChIKey of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
The InChIKey is DYZICXDZZBZZNU-ZWOYZMRBSA-N. The full InChI is InChI=1S/C31H48O3S/c1-5-7-13-29-28(17-16-26-21-31(32,6-2)19-18-30(26,29)4)25-15-14-24(20-25)23(3)22-35(33,34)27-11-9-8-10-12-27/h8-12,16,23-25,28-29,32H,5-7,13-15,17-22H2,1-4H3/t23-,24+,25-,28+,29+,30+,31+/m1/s1.
What are the key properties of (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
(2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol has a molecular weight of 500.79 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,6S)-6-[(1R,3S)-3-[(2S)-1-(benzenesulfonyl)propan-2-yl]cyclopentyl]-5-butyl-2-ethyl-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol is sourced from PubChem (CID 139400998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).