(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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

C56H92N16O10 — CID 146032896

About (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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

(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 146032896) has the molecular formula C56H92N16O10 and a molecular weight of 1149.45 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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: (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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: 146032896
• Molecular Formula: C56H92N16O10
• Molecular Weight: 1149.45 g/mol
• Exact Mass: 1148.72
• IUPAC Name: (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C56H92N16O10/c1-31(2)23-39-49(75)67-41(25-35-27-59-29-61-35)55(81)71-21-13-17-43(71)51(77)70-46(34(7)8)54(80)64-38(16-10-12-20-58)48(74)66-40(24-32(3)4)50(76)68-42(26-36-28-60-30-62-36)56(82)72-22-14-18-44(72)52(78)69-45(33(5)6)53(79)63-37(47(73)65-39)15-9-11-19-57/h27-34,37-46H,9-26,57-58H2,1-8H3,(H,59,61)(H,60,62)(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
• InChIKey: LSLZEFVTTXMVBH-HMRYRWBASA-N
• XLogP: -0.55
• TPSA: 382.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.45
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 146032896) is (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 LSLZEFVTTXMVBH-HMRYRWBASA-N. The full InChI is InChI=1S/C56H92N16O10/c1-31(2)23-39-49(75)67-41(25-35-27-59-29-61-35)55(81)71-21-13-17-43(71)51(77)70-46(34(7)8)54(80)64-38(16-10-12-20-58)48(74)66-40(24-32(3)4)50(76)68-42(26-36-28-60-30-62-36)56(82)72-22-14-18-44(72)52(78)69-45(33(5)6)53(79)63-37(47(73)65-39)15-9-11-19-57/h27-34,37-46H,9-26,57-58H2,1-8H3,(H,59,61)(H,60,62)(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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?

(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 1149.45 g/mol, XLogP of -0.55, 18 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-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 146032896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).