(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C76H122N12O15 — CID 153487131

About (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 153487131) has the molecular formula C76H122N12O15 and a molecular weight of 1443.88 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 153487131
• Molecular Formula: C76H122N12O15
• Molecular Weight: 1443.88 g/mol
• Exact Mass: 1442.92
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COCC(C)(C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C1=O
• InChI: InChI=1S/C76H122N12O15/c1-20-35-88-44-63(91)82(15)58(39-48(5)6)67(93)78-56(72(98)87-36-29-24-30-37-87)43-62(90)81(14)51(10)66(92)77-55(38-47(3)4)70(96)84(17)60(40-49(7)8)73(99)83(16)59(41-53-31-25-22-26-32-53)68(94)79-57(45-103-46-76(12,13)102)71(97)85(18)61(42-54-33-27-23-28-34-54)74(100)86(19)65(50(9)21-2)69(95)80-64(52(11)89)75(88)101/h22-23,25-28,31-34,47-52,55-61,64-65,89,102H,20-21,24,29-30,35-46H2,1-19H3,(H,77,92)(H,78,93)(H,79,94)(H,80,95)/t50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
• InChIKey: HPGQWFFHZXFESV-TURBNKIHSA-N
• XLogP: 3.40
• TPSA: 328.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.88
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 153487131) is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COCC(C)(C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C1=O.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is HPGQWFFHZXFESV-TURBNKIHSA-N. The full InChI is InChI=1S/C76H122N12O15/c1-20-35-88-44-63(91)82(15)58(39-48(5)6)67(93)78-56(72(98)87-36-29-24-30-37-87)43-62(90)81(14)51(10)66(92)77-55(38-47(3)4)70(96)84(17)60(40-49(7)8)73(99)83(16)59(41-53-31-25-22-26-32-53)68(94)79-57(45-103-46-76(12,13)102)71(97)85(18)61(42-54-33-27-23-28-34-54)74(100)86(19)65(50(9)21-2)69(95)80-64(52(11)89)75(88)101/h22-23,25-28,31-34,47-52,55-61,64-65,89,102H,20-21,24,29-30,35-46H2,1-19H3,(H,77,92)(H,78,93)(H,79,94)(H,80,95)/t50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1443.88 g/mol, XLogP of 3.40, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 153487131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).