(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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

C80H114N12O14 — CID 153487101

About (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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 153487101) has the molecular formula C80H114N12O14 and a molecular weight of 1467.86 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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: 153487101
• Molecular Formula: C80H114N12O14
• Molecular Weight: 1467.86 g/mol
• Exact Mass: 1466.86
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C80H114N12O14/c1-50(2)42-62-71(97)84-61(49-106-80(8,9)10)69(95)85-68(54(7)93)79(105)89(14)64(45-56-34-24-18-25-35-56)72(98)83-60(76(102)92-40-30-21-31-41-92)48-67(94)81-52(5)73(99)90(15)65(46-57-36-26-19-27-37-57)77(103)86(11)53(6)74(100)91(16)66(47-58-38-28-20-29-39-58)78(104)88(13)63(43-51(3)4)70(96)82-59(75(101)87(62)12)44-55-32-22-17-23-33-55/h17-20,22-29,32-39,50-54,59-66,68,93H,21,30-31,40-49H2,1-16H3,(H,81,94)(H,82,96)(H,83,98)(H,84,97)(H,85,95)/t52-,53-,54+,59-,60-,61-,62-,63-,64-,65-,66-,68-/m0/s1
• InChIKey: GDSAYUGZQHOTEH-MMYIOOIHSA-N
• XLogP: 4.09
• TPSA: 317.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.86
LogP ≤ 5	4.09
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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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 153487101) is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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 GDSAYUGZQHOTEH-MMYIOOIHSA-N. The full InChI is InChI=1S/C80H114N12O14/c1-50(2)42-62-71(97)84-61(49-106-80(8,9)10)69(95)85-68(54(7)93)79(105)89(14)64(45-56-34-24-18-25-35-56)72(98)83-60(76(102)92-40-30-21-31-41-92)48-67(94)81-52(5)73(99)90(15)65(46-57-36-26-19-27-37-57)77(103)86(11)53(6)74(100)91(16)66(47-58-38-28-20-29-39-58)78(104)88(13)63(43-51(3)4)70(96)82-59(75(101)87(62)12)44-55-32-22-17-23-33-55/h17-20,22-29,32-39,50-54,59-66,68,93H,21,30-31,40-49H2,1-16H3,(H,81,94)(H,82,96)(H,83,98)(H,84,97)(H,85,95)/t52-,53-,54+,59-,60-,61-,62-,63-,64-,65-,66-,68-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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 1467.86 g/mol, XLogP of 4.09, 16 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,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(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 153487101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).