(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

C62H96N12O10 — CID 10820218

About (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (PubChem CID 10820218) has the molecular formula C62H96N12O10 and a molecular weight of 1169.52 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
• PubChem CID: 10820218
• Molecular Formula: C62H96N12O10
• Molecular Weight: 1169.52 g/mol
• Exact Mass: 1168.74
• IUPAC Name: (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
• SMILES: CNCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C62H96N12O10/c1-37(2)33-45-55(77)69-47(35-41-21-13-11-14-22-41)61(83)73-31-19-27-49(73)57(79)72-52(40(7)8)60(82)66-44(26-18-30-64-10)54(76)68-46(34-38(3)4)56(78)70-48(36-42-23-15-12-16-24-42)62(84)74-32-20-28-50(74)58(80)71-51(39(5)6)59(81)65-43(53(75)67-45)25-17-29-63-9/h11-16,21-24,37-40,43-52,63-64H,17-20,25-36H2,1-10H3,(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,80)(H,72,79)/t43-,44-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1
• InChIKey: YAYWAALRQFUJSE-ZPKJPPPSSA-N
• XLogP: 1.75
• TPSA: 297.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.52
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

The IUPAC name of (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (CID 10820218) is (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

What is the SMILES notation for (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

The canonical SMILES for (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is CNCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

The InChIKey is YAYWAALRQFUJSE-ZPKJPPPSSA-N. The full InChI is InChI=1S/C62H96N12O10/c1-37(2)33-45-55(77)69-47(35-41-21-13-11-14-22-41)61(83)73-31-19-27-49(73)57(79)72-52(40(7)8)60(82)66-44(26-18-30-64-10)54(76)68-46(34-38(3)4)56(78)70-48(36-42-23-15-12-16-24-42)62(84)74-32-20-28-50(74)58(80)71-51(39(5)6)59(81)65-43(53(75)67-45)25-17-29-63-9/h11-16,21-24,37-40,43-52,63-64H,17-20,25-36H2,1-10H3,(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,80)(H,72,79)/t43-,44-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?

(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone has a molecular weight of 1169.52 g/mol, XLogP of 1.75, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is sourced from PubChem (CID 10820218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).