(3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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

C69H97IN12O13 — CID 171917258

About (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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 171917258) has the molecular formula C69H97IN12O13 and a molecular weight of 1429.51 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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: 171917258
• Molecular Formula: C69H97IN12O13
• Molecular Weight: 1429.51 g/mol
• Exact Mass: 1428.63
• IUPAC Name: (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C69H97IN12O13/c1-15-42(4)59-69(94)77(10)45(7)64(89)82-33-30-53(82)67(92)80(13)55(38-47-26-28-50(95-14)29-27-47)66(91)75(8)40-57(83)72-51(36-48-24-21-25-49(70)35-48)61(86)71-43(5)63(88)78(11)54(37-46-22-17-16-18-23-46)62(87)73-52(34-41(2)3)65(90)79(12)56(68(93)81-31-19-20-32-81)39-58(84)76(9)44(6)60(85)74-59/h16-18,21-29,35,41-45,51-56,59H,15,19-20,30-34,36-40H2,1-14H3,(H,71,86)(H,72,83)(H,73,87)(H,74,85)/t42-,43-,44-,45-,51-,52-,53?,54-,55-,56-,59-/m0/s1
• InChIKey: IGPJRLRSFUUMOW-WVXQOQAWSA-N
• XLogP: 2.64
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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 171917258) is (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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 IGPJRLRSFUUMOW-WVXQOQAWSA-N. The full InChI is InChI=1S/C69H97IN12O13/c1-15-42(4)59-69(94)77(10)45(7)64(89)82-33-30-53(82)67(92)80(13)55(38-47-26-28-50(95-14)29-27-47)66(91)75(8)40-57(83)72-51(36-48-24-21-25-49(70)35-48)61(86)71-43(5)63(88)78(11)54(37-46-22-17-16-18-23-46)62(87)73-52(34-41(2)3)65(90)79(12)56(68(93)81-31-19-20-32-81)39-58(84)76(9)44(6)60(85)74-59/h16-18,21-29,35,41-45,51-56,59H,15,19-20,30-34,36-40H2,1-14H3,(H,71,86)(H,72,83)(H,73,87)(H,74,85)/t42-,43-,44-,45-,51-,52-,53?,54-,55-,56-,59-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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 1429.51 g/mol, XLogP of 2.64, 12 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,19S,22S,25S,31S)-19-benzyl-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-31-[(4-methoxyphenyl)methyl]-3,4,9,10,14,20,22,29,32-nonamethyl-16-(2-methylpropyl)-13-(pyrrolidine-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 171917258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).