1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene

C46H70O2S — CID 162292458

IUPAC1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene
SMILESCC[C@H]1C[C@@H](CS(=O)(=O)CC2C[C@H](CC)[C@H](C)[C@H](C3CCC(c4cccc(C)c4)C3)[C@H]2C)C(C)[C@@H](C2CCC(c3cccc(C)c3)C2)[C@H]1C
InChIInChI=1S/C46H70O2S/c1-9-35-23-43(33(7)45(31(35)5)41-19-17-39(25-41)37-15-11-13-29(3)21-37)27-49(47,48)28-44-24-36(10-2)32(6)46(34(44)8)42-20-18-40(26-42)38-16-12-14-30(4)22-38/h11-16,21-22,31-36,39-46H,9-10,17-20,23-28H2,1-8H3/t31-,32-,33-,34?,35-,36-,39?,40?,41?,42?,43?,44-,45-,46-/m0/s1
InChIKeyULVCTNAXABTKAP-RWCZOPQVSA-N
MW687.13 g/mol
LogP12.05
Rot. Bonds10

About 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene

1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene (PubChem CID 162292458) has the molecular formula C46H70O2S and a molecular weight of 687.13 g/mol. Its IUPAC name is 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene
PubChem CID162292458
Molecular FormulaC46H70O2S
Molecular Weight687.13 g/mol
Exact Mass686.51
IUPAC Name1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene
SMILESCC[C@H]1C[C@@H](CS(=O)(=O)CC2C[C@H](CC)[C@H](C)[C@H](C3CCC(c4cccc(C)c4)C3)[C@H]2C)C(C)[C@@H](C2CCC(c3cccc(C)c3)C2)[C@H]1C
InChIInChI=1S/C46H70O2S/c1-9-35-23-43(33(7)45(31(35)5)41-19-17-39(25-41)37-15-11-13-29(3)21-37)27-49(47,48)28-44-24-36(10-2)32(6)46(34(44)8)42-20-18-40(26-42)38-16-12-14-30(4)22-38/h11-16,21-22,31-36,39-46H,9-10,17-20,23-28H2,1-8H3/t31-,32-,33-,34?,35-,36-,39?,40?,41?,42?,43?,44-,45-,46-/m0/s1
InChIKeyULVCTNAXABTKAP-RWCZOPQVSA-N
XLogP12.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.13
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene?
The IUPAC name of 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene (CID 162292458) is 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene.
What is the SMILES notation for 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene?
The canonical SMILES for 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene is CC[C@H]1C[C@@H](CS(=O)(=O)CC2C[C@H](CC)[C@H](C)[C@H](C3CCC(c4cccc(C)c4)C3)[C@H]2C)C(C)[C@@H](C2CCC(c3cccc(C)c3)C2)[C@H]1C.
What is the InChIKey of 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene?
The InChIKey is ULVCTNAXABTKAP-RWCZOPQVSA-N. The full InChI is InChI=1S/C46H70O2S/c1-9-35-23-43(33(7)45(31(35)5)41-19-17-39(25-41)37-15-11-13-29(3)21-37)27-49(47,48)28-44-24-36(10-2)32(6)46(34(44)8)42-20-18-40(26-42)38-16-12-14-30(4)22-38/h11-16,21-22,31-36,39-46H,9-10,17-20,23-28H2,1-8H3/t31-,32-,33-,34?,35-,36-,39?,40?,41?,42?,43?,44-,45-,46-/m0/s1.
What are the key properties of 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene?
1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene has a molecular weight of 687.13 g/mol, XLogP of 12.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,2S,3S,5R)-3-ethyl-5-[[(2R,3S,4S,5S)-5-ethyl-2,4-dimethyl-3-[3-(3-methylphenyl)cyclopentyl]cyclohexyl]methylsulfonylmethyl]-2,6-dimethylcyclohexyl]cyclopentyl]-3-methylbenzene is sourced from PubChem (CID 162292458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).