methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate

C35H29N3O9 — CID 10189539

About methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate

methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate (PubChem CID 10189539) has the molecular formula C35H29N3O9 and a molecular weight of 635.63 g/mol. Its IUPAC name is methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate.

Molecular Properties

• Compound Name: methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
• PubChem CID: 10189539
• Molecular Formula: C35H29N3O9
• Molecular Weight: 635.63 g/mol
• Exact Mass: 635.19
• IUPAC Name: methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
• SMILES: COC(=O)/C=C\c1ccc2c(c1)c1c3c(c4c5cc(/C=C\C(=O)OC)ccc5n5c4c1n2C1CC(O)(C(=O)OC)C5(C)O1)CNC3=O
• InChI: InChI=1S/C35H29N3O9/c1-34-35(43,33(42)46-4)15-24(47-34)37-22-9-5-17(7-11-25(39)44-2)13-19(22)28-29-21(16-36-32(29)41)27-20-14-18(8-12-26(40)45-3)6-10-23(20)38(34)31(27)30(28)37/h5-14,24,43H,15-16H2,1-4H3,(H,36,41)/b11-7-,12-8-
• InChIKey: IJBYBDSQXIMWFM-OXAWKVHCSA-N
• XLogP: 4.03
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?

The IUPAC name of methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate (CID 10189539) is methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate.

What is the SMILES notation for methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?

The canonical SMILES for methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate is COC(=O)/C=C\c1ccc2c(c1)c1c3c(c4c5cc(/C=C\C(=O)OC)ccc5n5c4c1n2C1CC(O)(C(=O)OC)C5(C)O1)CNC3=O.

What is the InChIKey of methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?

The InChIKey is IJBYBDSQXIMWFM-OXAWKVHCSA-N. The full InChI is InChI=1S/C35H29N3O9/c1-34-35(43,33(42)46-4)15-24(47-34)37-22-9-5-17(7-11-25(39)44-2)13-19(22)28-29-21(16-36-32(29)41)27-20-14-18(8-12-26(40)45-3)6-10-23(20)38(34)31(27)30(28)37/h5-14,24,43H,15-16H2,1-4H3,(H,36,41)/b11-7-,12-8-.

What are the key properties of methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?

methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate has a molecular weight of 635.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-hydroxy-10,23-bis[(Z)-3-methoxy-3-oxoprop-1-enyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate is sourced from PubChem (CID 10189539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).