(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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

C72H114N12O14 — CID 170687321

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 170687321) has the molecular formula C72H114N12O14 and a molecular weight of 1371.77 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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: 170687321
• Molecular Formula: C72H114N12O14
• Molecular Weight: 1371.77 g/mol
• Exact Mass: 1370.86
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C72H114N12O14/c1-20-47(8)60-71(97)82(18)54(37-45(4)5)64(90)76-61(48(9)85)70(96)78(14)42-59(88)80(16)56(39-50-32-26-22-27-33-50)69(95)81(17)53(36-44(2)3)63(89)74-52(43-98-72(10,11)12)67(93)83(19)62(46(6)7)66(92)73-51(68(94)84-34-28-23-29-35-84)40-57(86)77(13)41-58(87)79(15)55(65(91)75-60)38-49-30-24-21-25-31-49/h21-22,24-27,30-33,44-48,51-56,60-62,85H,20,23,28-29,34-43H2,1-19H3,(H,73,92)(H,74,89)(H,75,91)(H,76,90)/t47-,48+,51-,52-,53-,54-,55-,56-,60-,61-,62-/m0/s1
• InChIKey: KMXSJBXENQGWGB-OPYPSJSYSA-N
• XLogP: 2.87
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.77
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 170687321) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 KMXSJBXENQGWGB-OPYPSJSYSA-N. The full InChI is InChI=1S/C72H114N12O14/c1-20-47(8)60-71(97)82(18)54(37-45(4)5)64(90)76-61(48(9)85)70(96)78(14)42-59(88)80(16)56(39-50-32-26-22-27-33-50)69(95)81(17)53(36-44(2)3)63(89)74-52(43-98-72(10,11)12)67(93)83(19)62(46(6)7)66(92)73-51(68(94)84-34-28-23-29-35-84)40-57(86)77(13)41-58(87)79(15)55(65(91)75-60)38-49-30-24-21-25-31-49/h21-22,24-27,30-33,44-48,51-56,60-62,85H,20,23,28-29,34-43H2,1-19H3,(H,73,92)(H,74,89)(H,75,91)(H,76,90)/t47-,48+,51-,52-,53-,54-,55-,56-,60-,61-,62-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 1371.77 g/mol, XLogP of 2.87, 15 rotatable bonds, 5 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,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 170687321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).