(9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

C33H41N7O6 — CID 138806860

About (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

(9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (PubChem CID 138806860) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

Molecular Properties

• Compound Name: (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
• PubChem CID: 138806860
• Molecular Formula: C33H41N7O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.31
• IUPAC Name: (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
• SMILES: COc1ccc(CN2CCCOc3cc(ccc3OC)-c3nc(c(C)o3)CNC(=O)[C@H](C(C)C)NC(=O)C2)cc1Cn1cncn1
• InChI: InChI=1S/C33H41N7O6/c1-21(2)31-32(42)35-15-26-22(3)46-33(37-26)24-8-10-28(44-5)29(14-24)45-12-6-11-39(18-30(41)38-31)16-23-7-9-27(43-4)25(13-23)17-40-20-34-19-36-40/h7-10,13-14,19-21,31H,6,11-12,15-18H2,1-5H3,(H,35,42)(H,38,41)/t31-/m0/s1
• InChIKey: CIRRGRAZGGXCBC-HKBQPEDESA-N
• XLogP: 3.35
• TPSA: 145.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

The IUPAC name of (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (CID 138806860) is (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

What is the SMILES notation for (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

The canonical SMILES for (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is COc1ccc(CN2CCCOc3cc(ccc3OC)-c3nc(c(C)o3)CNC(=O)[C@H](C(C)C)NC(=O)C2)cc1Cn1cncn1.

What is the InChIKey of (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

The InChIKey is CIRRGRAZGGXCBC-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41N7O6/c1-21(2)31-32(42)35-15-26-22(3)46-33(37-26)24-8-10-28(44-5)29(14-24)45-12-6-11-39(18-30(41)38-31)16-23-7-9-27(43-4)25(13-23)17-40-20-34-19-36-40/h7-10,13-14,19-21,31H,6,11-12,15-18H2,1-5H3,(H,35,42)(H,38,41)/t31-/m0/s1.

What are the key properties of (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

(9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione has a molecular weight of 631.73 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is sourced from PubChem (CID 138806860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).