(1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

C57H86N2O14 — CID 90053215

About (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

(1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (PubChem CID 90053215) has the molecular formula C57H86N2O14 and a molecular weight of 1023.31 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• PubChem CID: 90053215
• Molecular Formula: C57H86N2O14
• Molecular Weight: 1023.31 g/mol
• Exact Mass: 1022.61
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• SMILES: CO[C@H]1[C@@H](O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)CC2CC[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](OC)C2)CC(O)[C@H](C)/C=C(\C)[C@H]1O
• InChI: InChI=1S/C57H86N2O14/c1-34-15-11-10-12-16-35(2)43(30-41-19-22-44(23-20-41)59(68)69)32-45-24-18-40(7)57(67,73-45)54(64)55(65)58-26-14-13-17-46(58)56(66)72-49(37(4)29-42-21-25-47(60)50(31-42)70-8)33-48(61)36(3)28-39(6)52(63)53(71-9)51(62)38(5)27-34/h10-12,15-16,19-20,22-23,28,34,36-38,40,42-43,45-53,60-63,67H,13-14,17-18,21,24-27,29-33H2,1-9H3/b12-10+,15-11-,35-16+,39-28+/t34-,36-,37-,38-,40-,42+,43+,45?,46+,47-,48?,49+,50-,51+,52-,53+,57-/m1/s1
• InChIKey: CIYHGONKPKXOAB-RPMHXUIPSA-N
• XLogP: 7.52
• TPSA: 235.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.31
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (CID 90053215) is (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is CO[C@H]1[C@@H](O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)CC2CC[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](OC)C2)CC(O)[C@H](C)/C=C(\C)[C@H]1O.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The InChIKey is CIYHGONKPKXOAB-RPMHXUIPSA-N. The full InChI is InChI=1S/C57H86N2O14/c1-34-15-11-10-12-16-35(2)43(30-41-19-22-44(23-20-41)59(68)69)32-45-24-18-40(7)57(67,73-45)54(64)55(65)58-26-14-13-17-46(58)56(66)72-49(37(4)29-42-21-25-47(60)50(31-42)70-8)33-48(61)36(3)28-39(6)52(63)53(71-9)51(62)38(5)27-34/h10-12,15-16,19-20,22-23,28,34,36-38,40,42-43,45-53,60-63,67H,13-14,17-18,21,24-27,29-33H2,1-9H3/b12-10+,15-11-,35-16+,39-28+/t34-,36-,37-,38-,40-,42+,43+,45?,46+,47-,48?,49+,50-,51+,52-,53+,57-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

(1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione has a molecular weight of 1023.31 g/mol, XLogP of 7.52, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19S,20S,21R,23S,24E,26E,28E,30S,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[(4-nitrophenyl)methyl]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is sourced from PubChem (CID 90053215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).