(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C70H115F3N12O12 — CID 176838911

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176838911) has the molecular formula C70H115F3N12O12 and a molecular weight of 1373.76 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176838911
• Molecular Formula: C70H115F3N12O12
• Molecular Weight: 1373.76 g/mol
• Exact Mass: 1372.87
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H115F3N12O12/c1-14-46(6)59-66(95)79(9)42-57(88)77(7)43-58(89)81(11)53(39-48-24-17-15-18-25-48)64(93)78(8)41-55(86)74-50(32-29-47-27-30-49(31-28-47)70(71,72)73)63(92)85-37-23-26-51(85)62(91)76-69(33-19-20-34-69)68(97)83(13)60(45(4)5)67(96)82(12)54(65(94)84-35-21-16-22-36-84)40-56(87)80(10)52(38-44(2)3)61(90)75-59/h44-54,59-60H,14-43H2,1-13H3,(H,74,86)(H,75,90)(H,76,91)/t46-,47?,49?,50-,51-,52-,53-,54-,59-,60-/m0/s1
• InChIKey: RRVSVMMKEAMJRU-JMHPNYJBSA-N
• XLogP: 5.34
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.76
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176838911) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is RRVSVMMKEAMJRU-JMHPNYJBSA-N. The full InChI is InChI=1S/C70H115F3N12O12/c1-14-46(6)59-66(95)79(9)42-57(88)77(7)43-58(89)81(11)53(39-48-24-17-15-18-25-48)64(93)78(8)41-55(86)74-50(32-29-47-27-30-49(31-28-47)70(71,72)73)63(92)85-37-23-26-51(85)62(91)76-69(33-19-20-34-69)68(97)83(13)60(45(4)5)67(96)82(12)54(65(94)84-35-21-16-22-36-84)40-56(87)80(10)52(38-44(2)3)61(90)75-59/h44-54,59-60H,14-43H2,1-13H3,(H,74,86)(H,75,90)(H,76,91)/t46-,47?,49?,50-,51-,52-,53-,54-,59-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1373.76 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-3-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176838911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).