(4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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

C40H44N10O8S — CID 163030115

About (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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 163030115) has the molecular formula C40H44N10O8S and a molecular weight of 824.92 g/mol. Its IUPAC name is (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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: 163030115
• Molecular Formula: C40H44N10O8S
• Molecular Weight: 824.92 g/mol
• Exact Mass: 824.31
• IUPAC Name: (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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](C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@H](C)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-33(52)45-21(2)39-49-30(19-59-39)38(56)48-29(13-23-15-41-26-10-7-6-9-25(23)26)37(55)47-28(36(54)43-17-32(51)44-20)14-24-16-42-27-11-8-12-31(58-5)34(24)27/h6-12,15-16,19-21,28-29,41-42H,3,13-14,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)/t20-,21-,28+,29-/m0/s1
• InChIKey: MXGWDBFUMHUPTG-RTDCQBLASA-N
• XLogP: 1.08
• TPSA: 248.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.92
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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 163030115) is (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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](C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@H](C)NC(=O)CN(C)C1=O.

What is the InChIKey of (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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 MXGWDBFUMHUPTG-RTDCQBLASA-N. The full InChI is InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-33(52)45-21(2)39-49-30(19-59-39)38(56)48-29(13-23-15-41-26-10-7-6-9-25(23)26)37(55)47-28(36(54)43-17-32(51)44-20)14-24-16-42-27-11-8-12-31(58-5)34(24)27/h6-12,15-16,19-21,28-29,41-42H,3,13-14,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)/t20-,21-,28+,29-/m0/s1.

What are the key properties of (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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 824.92 g/mol, XLogP of 1.08, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,13S,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-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 163030115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).