N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide

C34H53NO3S — CID 163890186

IUPACN-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2C/C(=C/C=C3\CCCC4(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]34)C[C@@H](C)C2)cc1
InChIInChI=1S/C34H53NO3S/c1-24-11-15-30(16-12-24)39(37,38)35-29-22-25(2)21-27(23-29)13-14-28-10-8-20-34(6)31(17-18-32(28)34)26(3)9-7-19-33(4,5)36/h11-16,25-26,29,31-32,35-36H,7-10,17-23H2,1-6H3/b27-13+,28-14+/t25-,26-,29?,31-,32+,34?/m1/s1
InChIKeyQAWSWRDFMNAPHC-PQCDSWIDSA-N
MW555.87 g/mol
LogP8.11
Rot. Bonds9

About N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide

N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 163890186) has the molecular formula C34H53NO3S and a molecular weight of 555.87 g/mol. Its IUPAC name is N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide
PubChem CID163890186
Molecular FormulaC34H53NO3S
Molecular Weight555.87 g/mol
Exact Mass555.37
IUPAC NameN-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2C/C(=C/C=C3\CCCC4(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]34)C[C@@H](C)C2)cc1
InChIInChI=1S/C34H53NO3S/c1-24-11-15-30(16-12-24)39(37,38)35-29-22-25(2)21-27(23-29)13-14-28-10-8-20-34(6)31(17-18-32(28)34)26(3)9-7-19-33(4,5)36/h11-16,25-26,29,31-32,35-36H,7-10,17-23H2,1-6H3/b27-13+,28-14+/t25-,26-,29?,31-,32+,34?/m1/s1
InChIKeyQAWSWRDFMNAPHC-PQCDSWIDSA-N
XLogP8.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.87
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide
CID 170230104
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione
CID 140910232
N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide
CID 46907281
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 10344326
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-prop-2-enylcyclohexane-1,3-diol
CID 10049140
5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 162884538
N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
CID 140910257

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide (CID 163890186) is N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2C/C(=C/C=C3\CCCC4(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]34)C[C@@H](C)C2)cc1.
What is the InChIKey of N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is QAWSWRDFMNAPHC-PQCDSWIDSA-N. The full InChI is InChI=1S/C34H53NO3S/c1-24-11-15-30(16-12-24)39(37,38)35-29-22-25(2)21-27(23-29)13-14-28-10-8-20-34(6)31(17-18-32(28)34)26(3)9-7-19-33(4,5)36/h11-16,25-26,29,31-32,35-36H,7-10,17-23H2,1-6H3/b27-13+,28-14+/t25-,26-,29?,31-,32+,34?/m1/s1.
What are the key properties of N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide?
N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 555.87 g/mol, XLogP of 8.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 163890186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).