(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C70H119IN12O13 — CID 176839780

About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 176839780) has the molecular formula C70H119IN12O13 and a molecular weight of 1463.70 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 176839780
• Molecular Formula: C70H119IN12O13
• Molecular Weight: 1463.70 g/mol
• Exact Mass: 1462.81
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CC2CC(I)CCC2C)NC(=O)CN(C)C(=O)[C@H](CC2CCC(OC)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C70H119IN12O13/c1-18-21-25-50-64(90)81(16)70(9,10)69(95)74-52(36-42(4)5)63(89)79(14)56(67(93)82-33-23-22-24-34-82)40-58(85)78(13)53(20-3)61(87)75-59(43(6)19-2)68(94)77(12)45(8)62(88)83-35-32-54(83)66(92)80(15)55(37-46-27-30-49(96-17)31-28-46)65(91)76(11)41-57(84)72-51(60(86)73-50)39-47-38-48(71)29-26-44(47)7/h42-56,59H,18-41H2,1-17H3,(H,72,84)(H,73,86)(H,74,95)(H,75,87)/t43-,44?,45-,46?,47?,48?,49?,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1
• InChIKey: BPWIIHHBGDDFFM-SYIWYYEGSA-N
• XLogP: 4.88
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1463.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 176839780) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is CCCC[C@@H]1NC(=O)[C@H](CC2CC(I)CCC2C)NC(=O)CN(C)C(=O)[C@H](CC2CCC(OC)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is BPWIIHHBGDDFFM-SYIWYYEGSA-N. The full InChI is InChI=1S/C70H119IN12O13/c1-18-21-25-50-64(90)81(16)70(9,10)69(95)74-52(36-42(4)5)63(89)79(14)56(67(93)82-33-23-22-24-34-82)40-58(85)78(13)53(20-3)61(87)75-59(43(6)19-2)68(94)77(12)45(8)62(88)83-35-32-54(83)66(92)80(15)55(37-46-27-30-49(96-17)31-28-46)65(91)76(11)41-57(84)72-51(60(86)73-50)39-47-38-48(71)29-26-44(47)7/h42-56,59H,18-41H2,1-17H3,(H,72,84)(H,73,86)(H,74,95)(H,75,87)/t43-,44?,45-,46?,47?,48?,49?,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1463.70 g/mol, XLogP of 4.88, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-25-[(5-iodo-2-methylcyclohexyl)methyl]-31-[(4-methoxycyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 176839780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).