(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C86H126N12O14 — CID 153486988

About (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 153486988) has the molecular formula C86H126N12O14 and a molecular weight of 1552.02 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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: 153486988
• Molecular Formula: C86H126N12O14
• Molecular Weight: 1552.02 g/mol
• Exact Mass: 1550.95
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C86H126N12O14/c1-54(2)44-63-79(105)96(17)71(47-57(7)8)83(109)97(18)72(51-62-40-30-22-31-41-62)84(110)94(15)69(49-60-36-26-20-27-37-60)77(103)90-66(53-112-86(10,11)12)81(107)93(14)68(48-59-34-24-19-25-35-59)75(101)88-64(45-55(3)4)80(106)92(13)67(46-56(5)6)78(104)91-74(58(9)99)85(111)95(16)70(50-61-38-28-21-29-39-61)76(102)89-65(52-73(100)87-63)82(108)98-42-32-23-33-43-98/h19-22,24-31,34-41,54-58,63-72,74,99H,23,32-33,42-53H2,1-18H3,(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,91,104)/t58-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+/m1/s1
• InChIKey: XWQVWMKYNLWMRL-LGZMLPPSSA-N
• XLogP: 6.14
• TPSA: 317.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.02
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 153486988) is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](Cc2ccccc2)N(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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 XWQVWMKYNLWMRL-LGZMLPPSSA-N. The full InChI is InChI=1S/C86H126N12O14/c1-54(2)44-63-79(105)96(17)71(47-57(7)8)83(109)97(18)72(51-62-40-30-22-31-41-62)84(110)94(15)69(49-60-36-26-20-27-37-60)77(103)90-66(53-112-86(10,11)12)81(107)93(14)68(48-59-34-24-19-25-35-59)75(101)88-64(45-55(3)4)80(106)92(13)67(46-56(5)6)78(104)91-74(58(9)99)85(111)95(16)70(50-61-38-28-21-29-39-61)76(102)89-65(52-73(100)87-63)82(108)98-42-32-23-33-43-98/h19-22,24-31,34-41,54-58,63-72,74,99H,23,32-33,42-53H2,1-18H3,(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,91,104)/t58-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 1552.02 g/mol, XLogP of 6.14, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21,24-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,10,16,22,25,28-hexamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-9,12,27,30-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 153486988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).