(4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane

C131H152N24O27S3 — CID 158466125

About (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane

(4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane (PubChem CID 158466125) has the molecular formula C131H152N24O27S3 and a molecular weight of 2591.00 g/mol. Its IUPAC name is (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane.

Molecular Properties

• Compound Name: (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane
• PubChem CID: 158466125
• Molecular Formula: C131H152N24O27S3
• Molecular Weight: 2591.00 g/mol
• Exact Mass: 2589.04
• IUPAC Name: (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane
• SMILES: C.C.C=C1NC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](CC)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O
• InChI: InChI=1S/3C43H48N8O9S.2CH4/c2*1-22-13-35(54)32(16-26-18-45-31-11-8-12-36(60-5)37(26)31)48-40(57)33(15-25-17-44-30-10-7-6-9-29(25)30)49-41(58)34-21-61-42(50-34)27(20-52)14-28(53)19-51(4)43(59)24(3)47-39(56)23(2)46-38(22)55;1-5-29-39(56)46-23(2)43(59)51(3)20-27(53)15-26(21-52)42-50-34(22-61-42)41(58)49-33(16-24-18-44-30-10-7-6-9-28(24)30)40(57)48-32(35(54)13-14-37(55)47-29)17-25-19-45-31-11-8-12-36(60-4)38(25)31;;/h2*6-12,17-18,21-23,27,32-33,44-45,52H,3,13-16,19-20H2,1-2,4-5H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58);6-12,18-19,22,26,29,32-33,44-45,52H,2,5,13-17,20-21H2,1,3-4H3,(H,46,56)(H,47,55)(H,48,57)(H,49,58);2*1H4/t22-,23+,27+,32-,33-;22-,23-,27-,32+,33+;26-,29-,32+,33+;;/m011../s1
• InChIKey: HFTQUMXEMMHZIC-MWSSDUBVSA-N
• XLogP: 8.68
• TPSA: 734.34 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2591.00
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane?

The IUPAC name of (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane (CID 158466125) is (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane.

What is the SMILES notation for (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane?

The canonical SMILES for (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane is C.C.C=C1NC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](CC)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)CC(=O)CN(C)C1=O.

What is the InChIKey of (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane?

The InChIKey is HFTQUMXEMMHZIC-MWSSDUBVSA-N. The full InChI is InChI=1S/3C43H48N8O9S.2CH4/c2*1-22-13-35(54)32(16-26-18-45-31-11-8-12-36(60-5)37(26)31)48-40(57)33(15-25-17-44-30-10-7-6-9-29(25)30)49-41(58)34-21-61-42(50-34)27(20-52)14-28(53)19-51(4)43(59)24(3)47-39(56)23(2)46-38(22)55;1-5-29-39(56)46-23(2)43(59)51(3)20-27(53)15-26(21-52)42-50-34(22-61-42)41(58)49-33(16-24-18-44-30-10-7-6-9-28(24)30)40(57)48-32(35(54)13-14-37(55)47-29)17-25-19-45-31-11-8-12-36(60-4)38(25)31;;/h2*6-12,17-18,21-23,27,32-33,44-45,52H,3,13-16,19-20H2,1-2,4-5H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58);6-12,18-19,22,26,29,32-33,44-45,52H,2,5,13-17,20-21H2,1,3-4H3,(H,46,56)(H,47,55)(H,48,57)(H,49,58);2*1H4/t22-,23+,27+,32-,33-;22-,23-,27-,32+,33+;26-,29-,32+,33+;;/m011../s1.

What are the key properties of (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane?

(4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane has a molecular weight of 2591.00 g/mol, XLogP of 8.68, 19 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane is sourced from PubChem (CID 158466125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).