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

C74H107ClF6N12O13 — CID 176636981

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

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (PubChem CID 176636981) has the molecular formula C74H107ClF6N12O13 and a molecular weight of 1522.18 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[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,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• PubChem CID: 176636981
• Molecular Formula: C74H107ClF6N12O13
• Molecular Weight: 1522.18 g/mol
• Exact Mass: 1520.77
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• SMILES: CCCN1C(=O)CN(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)CCOC)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(F)(F)F)cc1
• InChI: InChI=1S/C74H107ClF6N12O13/c1-14-34-92-57(40-48-24-28-50(29-25-48)73(76,77)78)68(102)87(8)42-58(94)82-53(31-27-47-26-30-51(52(75)39-47)74(79,80)81)66(100)93-35-20-23-54(93)65(99)84-72(32-18-19-33-72)71(105)91(12)63(49-21-16-17-22-49)70(104)90(11)56(67(101)85(6)36-37-106-13)41-59(95)89(10)55(38-45(3)4)64(98)83-62(46(5)15-2)69(103)88(9)43-60(96)86(7)44-61(92)97/h24-26,28-30,39,45-46,49,53-57,62-63H,14-23,27,31-38,40-44H2,1-13H3,(H,82,94)(H,83,98)(H,84,99)/t46-,53-,54-,55-,56-,57-,62-,63-/m0/s1
• InChIKey: WOOMDOWIPFCGAD-LWLPMKJHSA-N
• XLogP: 6.20
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.18
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[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,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (CID 176636981) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[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,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[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,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is CCCN1C(=O)CN(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)CCOC)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(F)(F)F)cc1.

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

The InChIKey is WOOMDOWIPFCGAD-LWLPMKJHSA-N. The full InChI is InChI=1S/C74H107ClF6N12O13/c1-14-34-92-57(40-48-24-28-50(29-25-48)73(76,77)78)68(102)87(8)42-58(94)82-53(31-27-47-26-30-51(52(75)39-47)74(79,80)81)66(100)93-35-20-23-54(93)65(99)84-72(32-18-19-33-72)71(105)91(12)63(49-21-16-17-22-49)70(104)90(11)56(67(101)85(6)36-37-106-13)41-59(95)89(10)55(38-45(3)4)64(98)83-62(46(5)15-2)69(103)88(9)43-60(96)86(7)44-61(92)97/h24-26,28-30,39,45-46,49,53-57,62-63H,14-23,27,31-38,40-44H2,1-13H3,(H,82,94)(H,83,98)(H,84,99)/t46-,53-,54-,55-,56-,57-,62-,63-/m0/s1.

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

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[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 1522.18 g/mol, XLogP of 6.20, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[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 176636981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).