(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

C56H93N3O13 — CID 159565795

About (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (PubChem CID 159565795) has the molecular formula C56H93N3O13 and a molecular weight of 1016.37 g/mol. Its IUPAC name is (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-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,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• PubChem CID: 159565795
• Molecular Formula: C56H93N3O13
• Molecular Weight: 1016.37 g/mol
• Exact Mass: 1015.67
• IUPAC Name: (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• 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](OC)C2)C[C@@H](OC)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCCCCN)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C56H93N3O13/c1-35-19-13-12-14-20-36(2)46(66-8)33-43-24-22-41(7)56(65,72-43)53(62)54(63)59-27-17-15-21-44(59)55(64)71-48(38(4)31-42-23-25-45(60)49(32-42)68-10)34-47(67-9)37(3)30-40(6)51(61)52(69-11)50(39(5)29-35)58-70-28-18-16-26-57/h12-14,19-20,30,35,37-39,41-49,51-52,60-61,65H,15-18,21-29,31-34,57H2,1-11H3/b14-12+,19-13-,36-20+,40-30-,58-50?/t35-,37-,38-,39-,41-,42+,43+,44+,45-,46+,47-,48+,49-,51-,52+,56-/m1/s1
• InChIKey: LTRCOQVYDACSQH-DDYIHZNRSA-N
• XLogP: 7.17
• TPSA: 218.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.37
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-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,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (CID 159565795) is (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-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,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-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,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione 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](OC)C2)C[C@@H](OC)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCCCCN)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The InChIKey is LTRCOQVYDACSQH-DDYIHZNRSA-N. The full InChI is InChI=1S/C56H93N3O13/c1-35-19-13-12-14-20-36(2)46(66-8)33-43-24-22-41(7)56(65,72-43)53(62)54(63)59-27-17-15-21-44(59)55(64)71-48(38(4)31-42-23-25-45(60)49(32-42)68-10)34-47(67-9)37(3)30-40(6)51(61)52(69-11)50(39(5)29-35)58-70-28-18-16-26-57/h12-14,19-20,30,35,37-39,41-49,51-52,60-61,65H,15-18,21-29,31-34,57H2,1-11H3/b14-12+,19-13-,36-20+,40-30-,58-50?/t35-,37-,38-,39-,41-,42+,43+,44+,45-,46+,47-,48+,49-,51-,52+,56-/m1/s1.

What are the key properties of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-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 1016.37 g/mol, XLogP of 7.17, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-(4-aminobutoxyimino)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-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 159565795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).