(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C77H116N12O14 — CID 153487182

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 153487182) has the molecular formula C77H116N12O14 and a molecular weight of 1433.84 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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: 153487182
• Molecular Formula: C77H116N12O14
• Molecular Weight: 1433.84 g/mol
• Exact Mass: 1432.87
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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: CC(C)C[C@H]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C77H116N12O14/c1-48(2)41-59-68(94)80-58(47-103-77(9,10)11)72(98)88(17)62(44-55-35-26-20-27-36-55)74(100)84(13)51(7)67(93)79-57(73(99)89-39-28-21-29-40-89)45-63(91)81-65(50(5)6)76(102)87(16)61(43-54-33-24-19-25-34-54)69(95)78-56(38-30-37-53-31-22-18-23-32-53)71(97)86(15)60(42-49(3)4)70(96)82-66(52(8)90)75(101)83(12)46-64(92)85(59)14/h18-20,22-27,31-36,48-52,56-62,65-66,90H,21,28-30,37-47H2,1-17H3,(H,78,95)(H,79,93)(H,80,94)(H,81,91)(H,82,96)/t51-,52+,56-,57-,58-,59-,60-,61-,62-,65+,66-/m0/s1
• InChIKey: GLSAKZIPCPDUPF-WJDPKANHSA-N
• XLogP: 3.89
• TPSA: 317.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.84
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 153487182) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 CC(C)C[C@H]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 GLSAKZIPCPDUPF-WJDPKANHSA-N. The full InChI is InChI=1S/C77H116N12O14/c1-48(2)41-59-68(94)80-58(47-103-77(9,10)11)72(98)88(17)62(44-55-35-26-20-27-36-55)74(100)84(13)51(7)67(93)79-57(73(99)89-39-28-21-29-40-89)45-63(91)81-65(50(5)6)76(102)87(16)61(43-54-33-24-19-25-34-54)69(95)78-56(38-30-37-53-31-22-18-23-32-53)71(97)86(15)60(42-49(3)4)70(96)82-66(52(8)90)75(101)83(12)46-64(92)85(59)14/h18-20,22-27,31-36,48-52,56-62,65-66,90H,21,28-30,37-47H2,1-17H3,(H,78,95)(H,79,93)(H,80,94)(H,81,91)(H,82,96)/t51-,52+,56-,57-,58-,59-,60-,61-,62-,65+,66-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 1433.84 g/mol, XLogP of 3.89, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 153487182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).