(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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

C69H112ClIN12O12 — CID 176839657

About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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 176839657) has the molecular formula C69H112ClIN12O12 and a molecular weight of 1464.08 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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: 176839657
• Molecular Formula: C69H112ClIN12O12
• Molecular Weight: 1464.08 g/mol
• Exact Mass: 1462.73
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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: C#CC[C@@H]1NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)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(C)C)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/C69H112ClIN12O12/c1-17-23-49-63(90)81(16)69(9,10)68(95)74-51(34-41(3)4)62(89)79(14)55(66(93)82-31-20-19-21-32-82)39-57(85)78(13)53(35-42(5)6)60(87)75-58(43(7)18-2)67(94)77(12)44(8)61(88)83-33-30-52(83)65(92)80(15)54(38-45-26-28-47(70)29-27-45)64(91)76(11)40-56(84)72-50(59(86)73-49)37-46-24-22-25-48(71)36-46/h1,41-55,58H,18-40H2,2-16H3,(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-,58-/m0/s1
• InChIKey: DYPKQSXTGYVGLT-MDFQIVCSSA-N
• XLogP: 4.70
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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 176839657) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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 C#CC[C@@H]1NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)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(C)C)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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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 DYPKQSXTGYVGLT-MDFQIVCSSA-N. The full InChI is InChI=1S/C69H112ClIN12O12/c1-17-23-49-63(90)81(16)69(9,10)68(95)74-51(34-41(3)4)62(89)79(14)55(66(93)82-31-20-19-21-32-82)39-57(85)78(13)53(35-42(5)6)60(87)75-58(43(7)18-2)67(94)77(12)44(8)61(88)83-33-30-52(83)65(92)80(15)54(38-45-26-28-47(70)29-27-45)64(91)76(11)40-56(84)72-50(59(86)73-49)37-46-24-22-25-48(71)36-46/h1,41-55,58H,18-40H2,2-16H3,(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-,58-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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 1464.08 g/mol, XLogP of 4.70, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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]-31-[(4-chlorocyclohexyl)methyl]-25-[(3-iodocyclohexyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-prop-2-ynyl-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 176839657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).