(9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

C52H82N2O11 — CID 91119304

About (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

(9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 91119304) has the molecular formula C52H82N2O11 and a molecular weight of 911.23 g/mol. Its IUPAC name is (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 91119304
• Molecular Formula: C52H82N2O11
• Molecular Weight: 911.23 g/mol
• Exact Mass: 910.59
• IUPAC Name: (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-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(N)(C2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C52H82N2O11/c1-31-16-12-11-13-17-32(2)43(62-8)28-39-20-19-37(7)52(53,30-39)49(59)50(60)54-23-15-14-18-40(54)51(61)65-44(34(4)26-38-21-22-41(55)45(27-38)63-9)29-42(56)33(3)25-36(6)47(58)48(64-10)46(57)35(5)24-31/h11-13,16-17,25,31,34-41,43-45,47-48,55,58H,14-15,18-24,26-30,53H2,1-10H3/t31-,34-,35-,36?,37-,38+,39+,40+,41-,43+,44?,45-,47-,48+,52?/m1/s1
• InChIKey: RBADTUJMUOSCMP-ATVAIYTLSA-N
• XLogP: 6.81
• TPSA: 191.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.23
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 91119304) is (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-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 (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-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(N)(C2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C.

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

The InChIKey is RBADTUJMUOSCMP-ATVAIYTLSA-N. The full InChI is InChI=1S/C52H82N2O11/c1-31-16-12-11-13-17-32(2)43(62-8)28-39-20-19-37(7)52(53,30-39)49(59)50(60)54-23-15-14-18-40(54)51(61)65-44(34(4)26-38-21-22-41(55)45(27-38)63-9)29-42(56)33(3)25-36(6)47(58)48(64-10)46(57)35(5)24-31/h11-13,16-17,25,31,34-41,43-45,47-48,55,58H,14-15,18-24,26-30,53H2,1-10H3/t31-,34-,35-,36?,37-,38+,39+,40+,41-,43+,44?,45-,47-,48+,52?/m1/s1.

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

(9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 911.23 g/mol, XLogP of 6.81, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,18R,19R,21R,23S,30S,32R,35R)-1-amino-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11-oxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 91119304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).