(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

C39H71N7O8 — CID 25132156

About (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 25132156) has the molecular formula C39H71N7O8 and a molecular weight of 766.04 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 25132156
• Molecular Formula: C39H71N7O8
• Molecular Weight: 766.04 g/mol
• Exact Mass: 765.54
• IUPAC Name: (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
• SMILES: CCCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C39H71N7O8/c1-15-17-18-19-20-28-38(53)44(12)26(9)36(51)43(11)25(8)33(48)42-31(32(47)23(5)6)35(50)41-30(24(7)16-2)39(54)45(13)27(10)37(52)46(14)29(21-22(3)4)34(49)40-28/h22-32,47H,15-21H2,1-14H3,(H,40,49)(H,41,50)(H,42,48)/t24-,25+,26-,27-,28-,29-,30+,31+,32+/m0/s1
• InChIKey: NIZNODYUPDXRSS-YJQOBSRJSA-N
• XLogP: 1.90
• TPSA: 188.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.04
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 25132156) is (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is CCCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The InChIKey is NIZNODYUPDXRSS-YJQOBSRJSA-N. The full InChI is InChI=1S/C39H71N7O8/c1-15-17-18-19-20-28-38(53)44(12)26(9)36(51)43(11)25(8)33(48)42-31(32(47)23(5)6)35(50)41-30(24(7)16-2)39(54)45(13)27(10)37(52)46(14)29(21-22(3)4)34(49)40-28/h22-32,47H,15-21H2,1-14H3,(H,40,49)(H,41,50)(H,42,48)/t24-,25+,26-,27-,28-,29-,30+,31+,32+/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 766.04 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 25132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).