(3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone

C56H87N11O12 — CID 66561684

About (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone

(3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone (PubChem CID 66561684) has the molecular formula C56H87N11O12 and a molecular weight of 1106.38 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone
• PubChem CID: 66561684
• Molecular Formula: C56H87N11O12
• Molecular Weight: 1106.38 g/mol
• Exact Mass: 1105.65
• IUPAC Name: (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C56H87N11O12/c1-31(2)25-39-51(74)64-42(28-36-19-13-10-14-20-36)53(76)66-44(30-69)54(77)67-46(34(7)8)56(79)60-38(22-16-24-58)49(72)62-40(26-32(3)4)50(73)63-41(27-35-17-11-9-12-18-35)52(75)65-43(29-68)47(70)45(33(5)6)55(78)59-37(21-15-23-57)48(71)61-39/h9-14,17-20,31-34,37-46,68-69H,15-16,21-30,57-58H2,1-8H3,(H,59,78)(H,60,79)(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,77)/t37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m0/s1
• InChIKey: ZQPUVYKGEHKALT-ZTBYXXKCSA-N
• XLogP: -1.10
• TPSA: 371.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.38
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone?

The IUPAC name of (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone (CID 66561684) is (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone.

What is the SMILES notation for (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone?

The canonical SMILES for (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone?

The InChIKey is ZQPUVYKGEHKALT-ZTBYXXKCSA-N. The full InChI is InChI=1S/C56H87N11O12/c1-31(2)25-39-51(74)64-42(28-36-19-13-10-14-20-36)53(76)66-44(30-69)54(77)67-46(34(7)8)56(79)60-38(22-16-24-58)49(72)62-40(26-32(3)4)50(73)63-41(27-35-17-11-9-12-18-35)52(75)65-43(29-68)47(70)45(33(5)6)55(78)59-37(21-15-23-57)48(71)61-39/h9-14,17-20,31-34,37-46,68-69H,15-16,21-30,57-58H2,1-8H3,(H,59,78)(H,60,79)(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,77)/t37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone?

(3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone has a molecular weight of 1106.38 g/mol, XLogP of -1.10, 18 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone is sourced from PubChem (CID 66561684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).