(3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C30H34N4O7 — CID 163317691

About (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 163317691) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 163317691
• Molecular Formula: C30H34N4O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3cc(C)n(C)c3C)C[C@@H]1NC2=O
• InChI: InChI=1S/C30H34N4O7/c1-17-10-21(18(2)33(17)3)30(37)34-14-22-27(15-34)41-24-8-6-19(11-25(24)39-5)13-31-28(35)16-40-26-12-20(29(36)32-22)7-9-23(26)38-4/h6-12,22,27H,13-16H2,1-5H3,(H,31,35)(H,32,36)/t22-,27-/m0/s1
• InChIKey: QVGIIHNFVNJMDZ-CUNXSJBXSA-N
• XLogP: 2.37
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 163317691) is (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3cc(C)n(C)c3C)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is QVGIIHNFVNJMDZ-CUNXSJBXSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-17-10-21(18(2)33(17)3)30(37)34-14-22-27(15-34)41-24-8-6-19(11-25(24)39-5)13-31-28(35)16-40-26-12-20(29(36)32-22)7-9-23(26)38-4/h6-12,22,27H,13-16H2,1-5H3,(H,31,35)(H,32,36)/t22-,27-/m0/s1.

What are the key properties of (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 562.62 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 163317691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).