(3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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

C67H98N10O11 — CID 153486900

About (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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 153486900) has the molecular formula C67H98N10O11 and a molecular weight of 1219.58 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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: 153486900
• Molecular Formula: C67H98N10O11
• Molecular Weight: 1219.58 g/mol
• Exact Mass: 1218.74
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C67H98N10O11/c1-42(2)35-50-63(84)72(10)54(39-48-29-21-16-22-30-48)61(82)70-58(46(8)78)67(88)76(14)56(40-49-31-23-17-24-32-49)66(87)73(11)52(36-43(3)4)59(80)69-51(64(85)77-33-25-18-26-34-77)41-57(79)71(9)45(7)62(83)75(13)55(37-44(5)6)65(86)74(12)53(60(81)68-50)38-47-27-19-15-20-28-47/h15-17,19-24,27-32,42-46,50-56,58,78H,18,25-26,33-41H2,1-14H3,(H,68,81)(H,69,80)(H,70,82)/t45-,46-,50+,51+,52+,53+,54+,55+,56+,58+/m1/s1
• InChIKey: WMLDKTVCDOQTCD-PGFVGJDBSA-N
• XLogP: 4.09
• TPSA: 249.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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 153486900) is (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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 WMLDKTVCDOQTCD-PGFVGJDBSA-N. The full InChI is InChI=1S/C67H98N10O11/c1-42(2)35-50-63(84)72(10)54(39-48-29-21-16-22-30-48)61(82)70-58(46(8)78)67(88)76(14)56(40-49-31-23-17-24-32-49)66(87)73(11)52(36-43(3)4)59(80)69-51(64(85)77-33-25-18-26-34-77)41-57(79)71(9)45(7)62(83)75(13)55(37-44(5)6)65(86)74(12)53(60(81)68-50)38-47-27-19-15-20-28-47/h15-17,19-24,27-32,42-46,50-56,58,78H,18,25-26,33-41H2,1-14H3,(H,68,81)(H,69,80)(H,70,82)/t45-,46-,50+,51+,52+,53+,54+,55+,56+,58+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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 1219.58 g/mol, XLogP of 4.09, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-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 153486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).