N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide

C43H55N5O7 — CID 123776788

About N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide

N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide (PubChem CID 123776788) has the molecular formula C43H55N5O7 and a molecular weight of 753.94 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide
• PubChem CID: 123776788
• Molecular Formula: C43H55N5O7
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.41
• IUPAC Name: N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide
• SMILES: COc1c2c(c(CC=C(C)C)c3c1C1=Nc4ncnn4C4C5CC(C(C)C)C(O3)(C14)C(O)(CC=C(C)C(=O)NCCO)C5=O)OC(C)(CCC=C(C)C)C=C2
• InChI: InChI=1S/C43H55N5O7/c1-23(2)11-10-16-41(8)17-15-28-35(54-41)27(13-12-24(3)4)37-31(36(28)53-9)33-32-34(48-40(47-33)45-22-46-48)29-21-30(25(5)6)43(32,55-37)42(52,38(29)50)18-14-26(7)39(51)44-19-20-49/h11-12,14-15,17,22,25,29-30,32,34,49,52H,10,13,16,18-21H2,1-9H3,(H,44,51)
• InChIKey: YJFRVOFMMWXNEQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 157.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide?

The IUPAC name of N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide (CID 123776788) is N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide is COc1c2c(c(CC=C(C)C)c3c1C1=Nc4ncnn4C4C5CC(C(C)C)C(O3)(C14)C(O)(CC=C(C)C(=O)NCCO)C5=O)OC(C)(CCC=C(C)C)C=C2.

What is the InChIKey of N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide?

The InChIKey is YJFRVOFMMWXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N5O7/c1-23(2)11-10-16-41(8)17-15-28-35(54-41)27(13-12-24(3)4)37-31(36(28)53-9)33-32-34(48-40(47-33)45-22-46-48)29-21-30(25(5)6)43(32,55-37)42(52,38(29)50)18-14-26(7)39(51)44-19-20-49/h11-12,14-15,17,22,25,29-30,32,34,49,52H,10,13,16,18-21H2,1-9H3,(H,44,51).

What are the key properties of N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide?

N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide has a molecular weight of 753.94 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13,15,17-heptaen-23-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 123776788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).