(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C72H114N12O13 — CID 170687304

About (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 170687304) has the molecular formula C72H114N12O13 and a molecular weight of 1355.77 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 170687304
• Molecular Formula: C72H114N12O13
• Molecular Weight: 1355.77 g/mol
• Exact Mass: 1354.86
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C72H114N12O13/c1-21-46(10)60-72(97)79(16)52(37-42(2)3)62(87)75-58(49(13)85)63(88)76-59(71(96)84-35-29-24-30-36-84)64(89)74-57(45(8)9)70(95)77(14)48(12)66(91)81(18)55(39-44(6)7)67(92)78(15)53(40-50-31-25-22-26-32-50)61(86)73-47(11)65(90)80(17)54(38-43(4)5)68(93)82(19)56(69(94)83(60)20)41-51-33-27-23-28-34-51/h22-23,25-28,31-34,42-49,52-60,85H,21,24,29-30,35-41H2,1-20H3,(H,73,86)(H,74,89)(H,75,87)(H,76,88)/t46-,47-,48-,49+,52-,53-,54-,55-,56-,57+,58-,59-,60-/m0/s1
• InChIKey: VPXYVUUTSPYLTB-XVDVQVEHSA-N
• XLogP: 3.49
• TPSA: 299.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1355.77
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 170687304) is (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is VPXYVUUTSPYLTB-XVDVQVEHSA-N. The full InChI is InChI=1S/C72H114N12O13/c1-21-46(10)60-72(97)79(16)52(37-42(2)3)62(87)75-58(49(13)85)63(88)76-59(71(96)84-35-29-24-30-36-84)64(89)74-57(45(8)9)70(95)77(14)48(12)66(91)81(18)55(39-44(6)7)67(92)78(15)53(40-50-31-25-22-26-32-50)61(86)73-47(11)65(90)80(17)54(38-43(4)5)68(93)82(19)56(69(94)83(60)20)41-51-33-27-23-28-34-51/h22-23,25-28,31-34,42-49,52-60,85H,21,24,29-30,35-41H2,1-20H3,(H,73,86)(H,74,89)(H,75,87)(H,76,88)/t46-,47-,48-,49+,52-,53-,54-,55-,56-,57+,58-,59-,60-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1355.77 g/mol, XLogP of 3.49, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S,33S)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,16,19,21,22-nonamethyl-9,18,33-tris(2-methylpropyl)-27-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 170687304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).