(4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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

C42H50N10O8S — CID 178089771

About (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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 178089771) has the molecular formula C42H50N10O8S and a molecular weight of 854.99 g/mol. Its IUPAC name is (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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: 178089771
• Molecular Formula: C42H50N10O8S
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.35
• IUPAC Name: (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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=Cc1[nH]cc(C[C@@H]2NC(=O)c3csc(n3)C(C)NC(=O)CN(C)C(=O)C(=C)NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4cccc(OC)c34)NC2=O)c1/C=C\C
• InChI: InChI=1S/C42H50N10O8S/c1-8-12-26-24(17-43-27(26)9-2)15-31-39(57)49-30(16-25-18-44-29-13-11-14-33(60-7)36(25)29)37(55)45-19-34(53)48-28(10-3)38(56)47-23(5)42(59)52(6)20-35(54)46-22(4)41-51-32(21-61-41)40(58)50-31/h8-9,11-14,17-18,21-22,28,30-31,43-44H,2,5,10,15-16,19-20H2,1,3-4,6-7H3,(H,45,55)(H,46,54)(H,47,56)(H,48,53)(H,49,57)(H,50,58)/b12-8-/t22?,28-,30+,31+/m1/s1
• InChIKey: DZKAFNOQZQXXAJ-YCJWFTMNSA-N
• XLogP: 2.00
• TPSA: 248.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	2.00
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,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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 178089771) is (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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=Cc1[nH]cc(C[C@@H]2NC(=O)c3csc(n3)C(C)NC(=O)CN(C)C(=O)C(=C)NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4cccc(OC)c34)NC2=O)c1/C=C\C.

What is the InChIKey of (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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 DZKAFNOQZQXXAJ-YCJWFTMNSA-N. The full InChI is InChI=1S/C42H50N10O8S/c1-8-12-26-24(17-43-27(26)9-2)15-31-39(57)49-30(16-25-18-44-29-13-11-14-33(60-7)36(25)29)37(55)45-19-34(53)48-28(10-3)38(56)47-23(5)42(59)52(6)20-35(54)46-22(4)41-51-32(21-61-41)40(58)50-31/h8-9,11-14,17-18,21-22,28,30-31,43-44H,2,5,10,15-16,19-20H2,1,3-4,6-7H3,(H,45,55)(H,46,54)(H,47,56)(H,48,53)(H,49,57)(H,50,58)/b12-8-/t22?,28-,30+,31+/m1/s1.

What are the key properties of (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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 854.99 g/mol, XLogP of 2.00, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13R)-4-[[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]-13-ethyl-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-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 178089771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).