(6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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

C75H115IN12O12 — CID 174232387

About (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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

(6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 174232387) has the molecular formula C75H115IN12O12 and a molecular weight of 1503.72 g/mol. Its IUPAC name is (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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: (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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: 174232387
• Molecular Formula: C75H115IN12O12
• Molecular Weight: 1503.72 g/mol
• Exact Mass: 1502.78
• IUPAC Name: (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](C(C)C2CCCCC2)N(C)C(=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)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C75H115IN12O12/c1-15-17-34-55-70(95)84(12)60(43-51-28-21-18-22-29-51)68(93)79-57(39-47(3)4)71(96)85(13)61(73(98)87-36-25-20-26-37-87)44-63(90)83(11)59(40-48(5)6)69(94)80-65(49(7)16-2)74(99)82(10)46-64(91)88-38-35-58(88)72(97)86(14)66(50(8)53-31-23-19-24-32-53)75(100)81(9)45-62(89)77-56(67(92)78-55)42-52-30-27-33-54(76)41-52/h18,21-22,27-30,33,41,47-50,53,55-61,65-66H,15-17,19-20,23-26,31-32,34-40,42-46H2,1-14H3,(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t49-,50?,55-,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1
• InChIKey: UDVXYBBWOHPHJH-HECAYPKLSA-N
• XLogP: 5.80
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 174232387) is (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](C(C)C2CCCCC2)N(C)C(=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)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 UDVXYBBWOHPHJH-HECAYPKLSA-N. The full InChI is InChI=1S/C75H115IN12O12/c1-15-17-34-55-70(95)84(12)60(43-51-28-21-18-22-29-51)68(93)79-57(39-47(3)4)71(96)85(13)61(73(98)87-36-25-20-26-37-87)44-63(90)83(11)59(40-48(5)6)69(94)80-65(49(7)16-2)74(99)82(10)46-64(91)88-38-35-58(88)72(97)86(14)66(50(8)53-31-23-19-24-32-53)75(100)81(9)45-62(89)77-56(67(92)78-55)42-52-30-27-33-54(76)41-52/h18,21-22,27-30,33,41,47-50,53,55-61,65-66H,15-17,19-20,23-26,31-32,34-40,42-46H2,1-14H3,(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t49-,50?,55-,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1.

What are the key properties of (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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?

(6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 1503.72 g/mol, XLogP of 5.80, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13S,16S,19S,22S,25S,31S,34S)-19-benzyl-6-[(2S)-butan-2-yl]-22-butyl-31-(1-cyclohexylethyl)-25-[(3-iodophenyl)methyl]-4,10,14,20,29,32-hexamethyl-9,16-bis(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 174232387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).