(3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide

C76H110ClF3N12O12 — CID 176636840

About (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide

(3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (PubChem CID 176636840) has the molecular formula C76H110ClF3N12O12 and a molecular weight of 1476.23 g/mol. Its IUPAC name is (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• PubChem CID: 176636840
• Molecular Formula: C76H110ClF3N12O12
• Molecular Weight: 1476.23 g/mol
• Exact Mass: 1474.80
• IUPAC Name: (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• SMILES: C=CCN1C(=O)[C@H](CC(=C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@@H]1Cc1ccc(C)cc1
• InChI: InChI=1S/C76H110ClF3N12O12/c1-17-37-91-60(42-51-29-27-48(7)28-30-51)70(100)85(11)44-61(93)81-55(34-32-50-31-33-53(54(77)41-50)76(78,79)80)68(98)92-38-23-26-56(92)67(97)83-75(35-21-22-36-75)74(104)90(16)65(52-24-19-20-25-52)73(103)89(15)59(69(99)84(9)10)43-62(94)87(13)57(39-46(3)4)66(96)82-64(49(8)18-2)72(102)86(12)45-63(95)88(14)58(71(91)101)40-47(5)6/h17,27-31,33,41,46,49,52,55-60,64-65H,1,5,18-26,32,34-40,42-45H2,2-4,6-16H3,(H,81,93)(H,82,96)(H,83,97)/t49-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1
• InChIKey: GMQKUWUVZRABTC-BDYBGEQZSA-N
• XLogP: 6.58
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.23
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The IUPAC name of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (CID 176636840) is (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide.

What is the SMILES notation for (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The canonical SMILES for (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is C=CCN1C(=O)[C@H](CC(=C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@@H]1Cc1ccc(C)cc1.

What is the InChIKey of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The InChIKey is GMQKUWUVZRABTC-BDYBGEQZSA-N. The full InChI is InChI=1S/C76H110ClF3N12O12/c1-17-37-91-60(42-51-29-27-48(7)28-30-51)70(100)85(11)44-61(93)81-55(34-32-50-31-33-53(54(77)41-50)76(78,79)80)68(98)92-38-23-26-56(92)67(97)83-75(35-21-22-36-75)74(104)90(16)65(52-24-19-20-25-52)73(103)89(15)59(69(99)84(9)10)43-62(94)87(13)57(39-46(3)4)66(96)82-64(49(8)18-2)72(102)86(12)45-63(95)88(14)58(71(91)101)40-47(5)6/h17,27-31,33,41,46,49,52,55-60,64-65H,1,5,18-26,32,34-40,42-45H2,2-4,6-16H3,(H,81,93)(H,82,96)(H,83,97)/t49-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1.

What are the key properties of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

(3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide has a molecular weight of 1476.23 g/mol, XLogP of 6.58, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-9-[(4-methylphenyl)methyl]-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-prop-2-enylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is sourced from PubChem (CID 176636840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).