[(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C56H87NO16 — CID 147293258

About [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 147293258) has the molecular formula C56H87NO16 and a molecular weight of 1030.30 g/mol. Its IUPAC name is [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 147293258
• Molecular Formula: C56H87NO16
• Molecular Weight: 1030.30 g/mol
• Exact Mass: 1029.60
• IUPAC Name: [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](CO)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/C56H87NO16/c1-33-15-11-10-12-16-34(2)47(70-9)27-42-20-18-39(7)56(69,73-42)51(65)52(66)57-22-14-13-17-44(57)53(67)71-48(28-45(62)35(3)24-38(6)50(64)43(30-59)49(63)37(5)23-33)36(4)25-40-19-21-46(41(26-40)29-58)72-54(68)55(8,31-60)32-61/h10-12,15-16,24,33,35-37,39-44,46-48,50,58-61,64,69H,13-14,17-23,25-32H2,1-9H3/b12-10?,15-11+,34-16?,38-24-/t33-,35-,36-,37-,39-,40?,41+,42+,43+,44+,46-,47+,48+,50-,56-/m1/s1
• InChIKey: CUPRZTVNWASSJA-BXQLAHDVSA-N
• XLogP: 4.91
• TPSA: 263.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.30
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 147293258) is [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](CO)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

What is the InChIKey of [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is CUPRZTVNWASSJA-BXQLAHDVSA-N. The full InChI is InChI=1S/C56H87NO16/c1-33-15-11-10-12-16-34(2)47(70-9)27-42-20-18-39(7)56(69,73-42)51(65)52(66)57-22-14-13-17-44(57)53(67)71-48(28-45(62)35(3)24-38(6)50(64)43(30-59)49(63)37(5)23-33)36(4)25-40-19-21-46(41(26-40)29-58)72-54(68)55(8,31-60)32-61/h10-12,15-16,24,33,35-37,39-44,46-48,50,58-61,64,69H,13-14,17-23,25-32H2,1-9H3/b12-10?,15-11+,34-16?,38-24-/t33-,35-,36-,37-,39-,40?,41+,42+,43+,44+,46-,47+,48+,50-,56-/m1/s1.

What are the key properties of [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

[(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 1030.30 g/mol, XLogP of 4.91, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-(hydroxymethyl)cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 147293258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).