[23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C54H64N4O14 — CID 123892172

About [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 123892172) has the molecular formula C54H64N4O14 and a molecular weight of 993.12 g/mol. Its IUPAC name is [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 123892172
• Molecular Formula: C54H64N4O14
• Molecular Weight: 993.12 g/mol
• Exact Mass: 992.44
• IUPAC Name: [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: COC(=O)C(C)=CCC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)cc5)c1C1=Nc5ncnn5C2C13)C=CC(C)(CCC=C(C)C)O4
• InChI: InChI=1S/C54H64N4O14/c1-26(2)11-10-20-52(8)21-19-33-44(71-52)32(17-12-27(3)4)46-37(45(33)70-49(65)30-13-15-31(16-14-30)68-50-43(62)42(61)41(60)36(24-59)69-50)39-38-40(58-51(57-39)55-25-56-58)34-23-35(28(5)6)54(38,72-46)53(66,47(34)63)22-18-29(7)48(64)67-9/h11-16,18-19,21,25,28,34-36,38,40-43,50,59-62,66H,10,17,20,22-24H2,1-9H3/t34?,35?,36-,38?,40?,41-,42+,43-,50-,52?,53?,54?/m0/s1
• InChIKey: WFQLZLWDDXASIA-GBMQRBLMSA-N
• XLogP: 5.63
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.12
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 123892172) is [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COC(=O)C(C)=CCC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)cc5)c1C1=Nc5ncnn5C2C13)C=CC(C)(CCC=C(C)C)O4.

What is the InChIKey of [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is WFQLZLWDDXASIA-GBMQRBLMSA-N. The full InChI is InChI=1S/C54H64N4O14/c1-26(2)11-10-20-52(8)21-19-33-44(71-52)32(17-12-27(3)4)46-37(45(33)70-49(65)30-13-15-31(16-14-30)68-50-43(62)42(61)41(60)36(24-59)69-50)39-38-40(58-51(57-39)55-25-56-58)34-23-35(28(5)6)54(38,72-46)53(66,47(34)63)22-18-29(7)48(64)67-9/h11-16,18-19,21,25,28,34-36,38,40-43,50,59-62,66H,10,17,20,22-24H2,1-9H3/t34?,35?,36-,38?,40?,41-,42+,43-,50-,52?,53?,54?/m0/s1.

What are the key properties of [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 993.12 g/mol, XLogP of 5.63, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [23-hydroxy-23-(4-methoxy-3-methyl-4-oxobut-2-enyl)-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 123892172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).