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

C58H88N10O11 — CID 122467690

About (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 122467690) has the molecular formula C58H88N10O11 and a molecular weight of 1101.40 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 122467690
• Molecular Formula: C58H88N10O11
• Molecular Weight: 1101.40 g/mol
• Exact Mass: 1100.66
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C58H88N10O11/c1-34(2)29-44-52(73)61-43(55(76)68-27-21-16-22-28-68)33-47(70)62-48(36(5)6)53(74)59-37(7)50(71)63-49(39(9)69)58(79)64(10)38(8)51(72)60-42(31-40-23-17-14-18-24-40)54(75)66(12)45(30-35(3)4)56(77)67(13)46(57(78)65(44)11)32-41-25-19-15-20-26-41/h14-15,17-20,23-26,34-39,42-46,48-49,69H,16,21-22,27-33H2,1-13H3,(H,59,74)(H,60,72)(H,61,73)(H,62,70)(H,63,71)/t37-,38-,39+,42-,43-,44-,45-,46-,48+,49-/m0/s1
• InChIKey: ZKCDIZPGPDGTHX-FWXHGNFDSA-N
• XLogP: 1.79
• TPSA: 267.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.40
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone (CID 122467690) is (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.

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

The InChIKey is ZKCDIZPGPDGTHX-FWXHGNFDSA-N. The full InChI is InChI=1S/C58H88N10O11/c1-34(2)29-44-52(73)61-43(55(76)68-27-21-16-22-28-68)33-47(70)62-48(36(5)6)53(74)59-37(7)50(71)63-49(39(9)69)58(79)64(10)38(8)51(72)60-42(31-40-23-17-14-18-24-40)54(75)66(12)45(30-35(3)4)56(77)67(13)46(57(78)65(44)11)32-41-25-19-15-20-26-41/h14-15,17-20,23-26,34-39,42-46,48-49,69H,16,21-22,27-33H2,1-13H3,(H,59,74)(H,60,72)(H,61,73)(H,62,70)(H,63,71)/t37-,38-,39+,42-,43-,44-,45-,46-,48+,49-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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 1101.40 g/mol, XLogP of 1.79, 11 rotatable bonds, 6 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-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-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 122467690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).