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

C56H87NO15 — CID 91519914

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

[(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 91519914) has the molecular formula C56H87NO15 and a molecular weight of 1014.30 g/mol. Its IUPAC name is [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 91519914
• Molecular Formula: C56H87NO15
• Molecular Weight: 1014.30 g/mol
• Exact Mass: 1013.61
• IUPAC Name: [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: COC1C[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](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C56H87NO15/c1-33-17-13-12-14-18-34(2)46(68-10)29-42-22-20-39(7)56(67,72-42)51(63)52(64)57-24-16-15-19-43(57)53(65)70-47(30-44(60)35(3)26-38(6)50(62)40(8)49(61)37(5)25-33)36(4)27-41-21-23-45(48(28-41)69-11)71-54(66)55(9,31-58)32-59/h12-14,17-18,26,33,36-43,45-48,50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/t33-,36-,37-,38?,39-,40+,41?,42+,43+,45-,46?,47+,48-,50-,56-/m1/s1
• InChIKey: BTUUEOQKHOLWBK-JIYYRVLQSA-N
• XLogP: 6.34
• TPSA: 232.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.30
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 91519914) is [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

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

The canonical SMILES for [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is COC1C[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](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C.

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

The InChIKey is BTUUEOQKHOLWBK-JIYYRVLQSA-N. The full InChI is InChI=1S/C56H87NO15/c1-33-17-13-12-14-18-34(2)46(68-10)29-42-22-20-39(7)56(67,72-42)51(63)52(64)57-24-16-15-19-43(57)53(65)70-47(30-44(60)35(3)26-38(6)50(62)40(8)49(61)37(5)25-33)36(4)27-41-21-23-45(48(28-41)69-11)71-54(66)55(9,31-58)32-59/h12-14,17-18,26,33,36-43,45-48,50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/t33-,36-,37-,38?,39-,40+,41?,42+,43+,45-,46?,47+,48-,50-,56-/m1/s1.

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

[(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 1014.30 g/mol, XLogP of 6.34, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-4-[(2R)-2-[(1R,9S,12S,18R,19R,21R,23S,32S,35R)-1,18-dihydroxy-30-methoxy-15,17,19,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 91519914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).