(3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone

C71H119IN12O12 — CID 176839703

About (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone

(3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone (PubChem CID 176839703) has the molecular formula C71H119IN12O12 and a molecular weight of 1459.71 g/mol. Its IUPAC name is (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone
• PubChem CID: 176839703
• Molecular Formula: C71H119IN12O12
• Molecular Weight: 1459.71 g/mol
• Exact Mass: 1458.81
• IUPAC Name: (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)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@H]2CCCN2C1=O
• InChI: InChI=1S/C71H119IN12O12/c1-15-17-25-51-67(92)83-34-22-26-54(83)63(88)75-53(36-43(3)4)66(91)80(13)58(70(95)82-32-19-18-20-33-82)41-60(86)79(12)56(37-44(5)6)64(89)76-61(46(8)16-2)71(96)78(11)47(9)65(90)84-35-31-55(84)69(94)81(14)57(40-48-29-27-45(7)28-30-48)68(93)77(10)42-59(85)73-52(62(87)74-51)39-49-23-21-24-50(72)38-49/h43-58,61H,15-42H2,1-14H3,(H,73,85)(H,74,87)(H,75,88)(H,76,89)/t45?,46-,47-,48?,49?,50?,51-,52-,53-,54+,55-,56-,57-,58-,61-/m0/s1
• InChIKey: JGRZLHYZEUWSME-APJSMGBWSA-N
• XLogP: 5.65
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.71
LogP ≤ 5	5.65
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone?

The IUPAC name of (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone (CID 176839703) is (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone.

What is the SMILES notation for (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone?

The canonical SMILES for (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone is CCCC[C@@H]1NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)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@H]2CCCN2C1=O.

What is the InChIKey of (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone?

The InChIKey is JGRZLHYZEUWSME-APJSMGBWSA-N. The full InChI is InChI=1S/C71H119IN12O12/c1-15-17-25-51-67(92)83-34-22-26-54(83)63(88)75-53(36-43(3)4)66(91)80(13)58(70(95)82-32-19-18-20-33-82)41-60(86)79(12)56(37-44(5)6)64(89)76-61(46(8)16-2)71(96)78(11)47(9)65(90)84-35-31-55(84)69(94)81(14)57(40-48-29-27-45(7)28-30-48)68(93)77(10)42-59(85)73-52(62(87)74-51)39-49-23-21-24-50(72)38-49/h43-58,61H,15-42H2,1-14H3,(H,73,85)(H,74,87)(H,75,88)(H,76,89)/t45?,46-,47-,48?,49?,50?,51-,52-,53-,54+,55-,56-,57-,58-,61-/m0/s1.

What are the key properties of (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone?

(3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone has a molecular weight of 1459.71 g/mol, XLogP of 5.65, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,20S,23S,26S,30S,33S,36R)-23-[(2S)-butan-2-yl]-3-butyl-6-[(3-iodocyclohexyl)methyl]-10,13,20,21,27,31-hexamethyl-12-[(4-methylcyclohexyl)methyl]-26,33-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,18,21,24,27,31,34-undecazatricyclo[34.3.0.015,18]nonatriacontane-2,5,8,11,14,19,22,25,28,32,35-undecone is sourced from PubChem (CID 176839703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).