(3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C37H50N10O8S — CID 25082600

About (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 25082600) has the molecular formula C37H50N10O8S and a molecular weight of 794.94 g/mol. Its IUPAC name is (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 25082600
• Molecular Formula: C37H50N10O8S
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.35
• IUPAC Name: (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C37H50N10O8S/c1-19(2)11-27-37(55)47-10-6-9-30(47)36(54)43-25(12-21-14-39-24-8-5-4-7-23(21)24)32(50)41-20(3)31(49)45-28(16-48)34(52)46-29(17-56)35(53)42-26(33(51)44-27)13-22-15-38-18-40-22/h4-5,7-8,14-15,18-20,25-30,39,48,56H,6,9-13,16-17H2,1-3H3,(H,38,40)(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t20-,25+,26+,27-,28-,29-,30-/m1/s1
• InChIKey: LKHXRPKKLDRPQI-WATSNQPASA-N
• XLogP: -1.42
• TPSA: 259.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 25082600) is (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The InChIKey is LKHXRPKKLDRPQI-WATSNQPASA-N. The full InChI is InChI=1S/C37H50N10O8S/c1-19(2)11-27-37(55)47-10-6-9-30(47)36(54)43-25(12-21-14-39-24-8-5-4-7-23(21)24)32(50)41-20(3)31(49)45-28(16-48)34(52)46-29(17-56)35(53)42-26(33(51)44-27)13-22-15-38-18-40-22/h4-5,7-8,14-15,18-20,25-30,39,48,56H,6,9-13,16-17H2,1-3H3,(H,38,40)(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t20-,25+,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

(3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 794.94 g/mol, XLogP of -1.42, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 25082600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).