[23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C55H67N5O14 — CID 123272522

About [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 123272522) has the molecular formula C55H67N5O14 and a molecular weight of 1022.16 g/mol. Its IUPAC name is [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 123272522
• Molecular Formula: C55H67N5O14
• Molecular Weight: 1022.16 g/mol
• Exact Mass: 1021.47
• IUPAC Name: [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2)C2=Nc4ncnn4C4C5CC(C(C)C)C(O3)(C24)C(O)(CC=C(C)C(=O)NCCO)C5=O)O1
• InChI: InChI=1S/C55H67N5O14/c1-27(2)10-9-19-53(8)20-18-34-45(73-53)33(16-11-28(3)4)47-38(46(34)72-50(68)31-12-14-32(15-13-31)70-51-44(65)43(64)42(63)37(25-62)71-51)40-39-41(60-52(59-40)57-26-58-60)35-24-36(29(5)6)55(39,74-47)54(69,48(35)66)21-17-30(7)49(67)56-22-23-61/h10-15,17-18,20,26,29,35-37,39,41-44,51,61-65,69H,9,16,19,21-25H2,1-8H3,(H,56,67)/t35?,36?,37-,39?,41?,42-,43+,44-,51-,53?,54?,55?/m1/s1
• InChIKey: CZOBUCOVQVMUMW-PFKGCPABSA-N
• XLogP: 4.57
• TPSA: 273.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	7
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-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 123272522) is [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

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

The canonical SMILES for [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2)C2=Nc4ncnn4C4C5CC(C(C)C)C(O3)(C24)C(O)(CC=C(C)C(=O)NCCO)C5=O)O1.

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

The InChIKey is CZOBUCOVQVMUMW-PFKGCPABSA-N. The full InChI is InChI=1S/C55H67N5O14/c1-27(2)10-9-19-53(8)20-18-34-45(73-53)33(16-11-28(3)4)47-38(46(34)72-50(68)31-12-14-32(15-13-31)70-51-44(65)43(64)42(63)37(25-62)71-51)40-39-41(60-52(59-40)57-26-58-60)35-24-36(29(5)6)55(39,74-47)54(69,48(35)66)21-17-30(7)49(67)56-22-23-61/h10-15,17-18,20,26,29,35-37,39,41-44,51,61-65,69H,9,16,19,21-25H2,1-8H3,(H,56,67)/t35?,36?,37-,39?,41?,42-,43+,44-,51-,53?,54?,55?/m1/s1.

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

[23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 1022.16 g/mol, XLogP of 4.57, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [23-hydroxy-23-[4-(2-hydroxyethylamino)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 123272522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).