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

C51H79NO13 — CID 123696274

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

(1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 123696274) has the molecular formula C51H79NO13 and a molecular weight of 914.19 g/mol. Its IUPAC name is (1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 123696274
• Molecular Formula: C51H79NO13
• Molecular Weight: 914.19 g/mol
• Exact Mass: 913.56
• IUPAC Name: (1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• 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)C[C@@H]2CC[C@@H](O)[C@H](CO)C2)CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C51H79NO13/c1-30-14-10-9-11-15-31(2)44(63-8)26-39-19-17-36(7)51(62,65-39)48(59)49(60)52-21-13-12-16-41(52)50(61)64-45(33(4)24-37-18-20-42(55)38(25-37)28-53)27-43(56)32(3)23-35(6)47(58)40(29-54)46(57)34(5)22-30/h9-11,14-15,23,30,33-42,44-45,47,53-55,58,62H,12-13,16-22,24-29H2,1-8H3/b11-9?,14-10?,31-15?,32-23-/t30-,33-,34-,35?,36-,37+,38+,39+,40+,41+,42-,44+,45+,47-,51-/m1/s1
• InChIKey: QUDDFSAAZYNQMD-YQBAIFOYSA-N
• XLogP: 5.37
• TPSA: 217.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.19
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 123696274) is (1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

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

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

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

The InChIKey is QUDDFSAAZYNQMD-YQBAIFOYSA-N. The full InChI is InChI=1S/C51H79NO13/c1-30-14-10-9-11-15-31(2)44(63-8)26-39-19-17-36(7)51(62,65-39)48(59)49(60)52-21-13-12-16-41(52)50(61)64-45(33(4)24-37-18-20-42(55)38(25-37)28-53)27-43(56)32(3)23-35(6)47(58)40(29-54)46(57)34(5)22-30/h9-11,14-15,23,30,33-42,44-45,47,53-55,58,62H,12-13,16-22,24-29H2,1-8H3/b11-9?,14-10?,31-15?,32-23-/t30-,33-,34-,35?,36-,37+,38+,39+,40+,41+,42-,44+,45+,47-,51-/m1/s1.

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

(1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 914.19 g/mol, XLogP of 5.37, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]propan-2-yl]-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 123696274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).