(3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide

C72H113ClF6N12O12 — CID 177258339

About (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide

(3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide (PubChem CID 177258339) has the molecular formula C72H113ClF6N12O12 and a molecular weight of 1488.21 g/mol. Its IUPAC name is (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide
• PubChem CID: 177258339
• Molecular Formula: C72H113ClF6N12O12
• Molecular Weight: 1488.21 g/mol
• Exact Mass: 1486.82
• IUPAC Name: (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide
• SMILES: CCCN1C(=O)[C@@H]2CCN2C(=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)NC(=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/C72H113ClF6N12O12/c1-12-33-90-55(38-45-22-26-47(27-23-45)71(74,75)76)66(100)85(8)40-56(92)80-50(29-25-44-24-28-48(49(73)37-44)72(77,78)79)65(99)91-34-18-21-52(91)62(96)83-70(31-16-17-32-70)69(103)88(11)60(46-19-14-15-20-46)63(97)81-51(64(98)84(6)7)39-57(93)87(10)54(36-42(3)4)61(95)82-59(43(5)13-2)68(102)86(9)41-58(94)89-35-30-53(89)67(90)101/h42-55,59-60H,12-41H2,1-11H3,(H,80,92)(H,81,97)(H,82,95)(H,83,96)/t43-,44?,45?,47?,48?,49?,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
• InChIKey: QWQMPNJJIWFXGA-ZGCOWWFHSA-N
• XLogP: 6.54
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.21
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

The IUPAC name of (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide (CID 177258339) is (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide.

What is the SMILES notation for (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

The canonical SMILES for (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide is CCCN1C(=O)[C@@H]2CCN2C(=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)NC(=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,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

The InChIKey is QWQMPNJJIWFXGA-ZGCOWWFHSA-N. The full InChI is InChI=1S/C72H113ClF6N12O12/c1-12-33-90-55(38-45-22-26-47(27-23-45)71(74,75)76)66(100)85(8)40-56(92)80-50(29-25-44-24-28-48(49(73)37-44)72(77,78)79)65(99)91-34-18-21-52(91)62(96)83-70(31-16-17-32-70)69(103)88(11)60(46-19-14-15-20-46)63(97)81-51(64(98)84(6)7)39-57(93)87(10)54(36-42(3)4)61(95)82-59(43(5)13-2)68(102)86(9)41-58(94)89-35-30-53(89)67(90)101/h42-55,59-60H,12-41H2,1-11H3,(H,80,92)(H,81,97)(H,82,95)(H,83,96)/t43-,44?,45?,47?,48?,49?,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1.

What are the key properties of (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide?

(3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide has a molecular weight of 1488.21 g/mol, XLogP of 6.54, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclopentyl-N,N,7,18,24,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide is sourced from PubChem (CID 177258339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).