(3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone

C60H92N10O11 — CID 153297184

About (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone

(3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 153297184) has the molecular formula C60H92N10O11 and a molecular weight of 1129.45 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 153297184
• Molecular Formula: C60H92N10O11
• Molecular Weight: 1129.45 g/mol
• Exact Mass: 1128.69
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C60H92N10O11/c1-36(2)30-44-57(78)69(14)49(34-43-26-20-16-21-27-43)59(80)68(13)48(33-42-24-18-15-19-25-42)55(76)62-45(31-37(3)4)56(77)67(12)47(32-38(5)6)54(75)63-46(58(79)70-28-22-17-23-29-70)35-50(72)65(10)39(7)53(74)64-51(41(9)71)60(81)66(11)40(8)52(73)61-44/h15-16,18-21,24-27,36-41,44-49,51,71H,17,22-23,28-35H2,1-14H3,(H,61,73)(H,62,76)(H,63,75)(H,64,74)/t39-,40-,41+,44-,45-,46-,47-,48-,49-,51-/m0/s1
• InChIKey: UGIFFCOUNWRGGA-BXHVQRMDSA-N
• XLogP: 2.52
• TPSA: 258.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone (CID 153297184) is (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is UGIFFCOUNWRGGA-BXHVQRMDSA-N. The full InChI is InChI=1S/C60H92N10O11/c1-36(2)30-44-57(78)69(14)49(34-43-26-20-16-21-27-43)59(80)68(13)48(33-42-24-18-15-19-25-42)55(76)62-45(31-37(3)4)56(77)67(12)47(32-38(5)6)54(75)63-46(58(79)70-28-22-17-23-29-70)35-50(72)65(10)39(7)53(74)64-51(41(9)71)60(81)66(11)40(8)52(73)61-44/h15-16,18-21,24-27,36-41,44-49,51,71H,17,22-23,28-35H2,1-14H3,(H,61,73)(H,62,76)(H,63,75)(H,64,74)/t39-,40-,41+,44-,45-,46-,47-,48-,49-,51-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone?

(3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1129.45 g/mol, XLogP of 2.52, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 153297184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).