(4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone

C42H49BrN10O7S — CID 142428606

About (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone

(4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone (PubChem CID 142428606) has the molecular formula C42H49BrN10O7S and a molecular weight of 917.89 g/mol. Its IUPAC name is (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone.

Molecular Properties

• Compound Name: (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone
• PubChem CID: 142428606
• Molecular Formula: C42H49BrN10O7S
• Molecular Weight: 917.89 g/mol
• Exact Mass: 916.27
• IUPAC Name: (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone
• SMILES: CC(C)/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(Br)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1O
• InChI: InChI=1S/C42H49BrN10O7S/c1-21(2)13-32-42(60)53(5)19-35(55)48-23(4)41-52-33(20-61-41)40(59)50-31(14-24-16-44-28-11-7-6-9-26(24)28)39(58)49-30(15-25-17-45-29-12-8-10-27(43)36(25)29)38(57)46-18-34(54)47-22(3)37(56)51-32/h6-13,16-17,20-23,30-31,42,44-45,60H,14-15,18-19H2,1-5H3,(H,46,57)(H,47,54)(H,48,55)(H,49,58)(H,50,59)(H,51,56)/b32-13+/t22-,23-,30+,31+,42?/m1/s1
• InChIKey: SMRGNNOLXBHIRB-XNNWUWGGSA-N
• XLogP: 2.65
• TPSA: 242.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.89
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone?

The IUPAC name of (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone (CID 142428606) is (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone.

What is the SMILES notation for (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone?

The canonical SMILES for (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone is CC(C)/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(Br)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1O.

What is the InChIKey of (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone?

The InChIKey is SMRGNNOLXBHIRB-XNNWUWGGSA-N. The full InChI is InChI=1S/C42H49BrN10O7S/c1-21(2)13-32-42(60)53(5)19-35(55)48-23(4)41-52-33(20-61-41)40(59)50-31(14-24-16-44-28-11-7-6-9-26(24)28)39(58)49-30(15-25-17-45-29-12-8-10-27(43)36(25)29)38(57)46-18-34(54)47-22(3)37(56)51-32/h6-13,16-17,20-23,30-31,42,44-45,60H,14-15,18-19H2,1-5H3,(H,46,57)(H,47,54)(H,48,55)(H,49,58)(H,50,59)(H,51,56)/b32-13+/t22-,23-,30+,31+,42?/m1/s1.

What are the key properties of (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone?

(4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone has a molecular weight of 917.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13R,16Z,22R)-7-[(4-bromo-1H-indol-3-yl)methyl]-17-hydroxy-4-(1H-indol-3-ylmethyl)-13,18,22-trimethyl-16-(2-methylpropylidene)-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,20-hexone is sourced from PubChem (CID 142428606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).