(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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

C41H46N10O9S — CID 11029261

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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

(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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (PubChem CID 11029261) has the molecular formula C41H46N10O9S and a molecular weight of 854.95 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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• PubChem CID: 11029261
• Molecular Formula: C41H46N10O9S
• Molecular Weight: 854.95 g/mol
• Exact Mass: 854.32
• 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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• SMILES: C=C1NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C41H46N10O9S/c1-5-25-37(56)45-21(2)41(59)51(3)18-34(54)47-30(19-52)40-50-31(20-61-40)39(58)49-29(13-22-15-42-26-10-7-6-9-24(22)26)38(57)48-28(36(55)44-17-33(53)46-25)14-23-16-43-27-11-8-12-32(60-4)35(23)27/h6-12,15-16,20,25,28-30,42-43,52H,2,5,13-14,17-19H2,1,3-4H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)(H,48,57)(H,49,58)/t25-,28+,29+,30-/m1/s1
• InChIKey: JPZANUPQKYWILL-ZBBWKFRYSA-N
• XLogP: 0.45
• TPSA: 268.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (CID 11029261) 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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is C=C1NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](CO)NC(=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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

The InChIKey is JPZANUPQKYWILL-ZBBWKFRYSA-N. The full InChI is InChI=1S/C41H46N10O9S/c1-5-25-37(56)45-21(2)41(59)51(3)18-34(54)47-30(19-52)40-50-31(20-61-40)39(58)49-29(13-22-15-42-26-10-7-6-9-24(22)26)38(57)48-28(36(55)44-17-33(53)46-25)14-23-16-43-27-11-8-12-32(60-4)35(23)27/h6-12,15-16,20,25,28-30,42-43,52H,2,5,13-14,17-19H2,1,3-4H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)(H,48,57)(H,49,58)/t25-,28+,29+,30-/m1/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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

(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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone has a molecular weight of 854.95 g/mol, XLogP of 0.45, 7 rotatable bonds, 9 hydrogen bond donors, and 11 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-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 11029261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).