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

C58H93NO14 — CID 170013235

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

(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 170013235) has the molecular formula C58H93NO14 and a molecular weight of 1028.37 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 170013235
• Molecular Formula: C58H93NO14
• Molecular Weight: 1028.37 g/mol
• Exact Mass: 1027.66
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCCOC)C[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](OCCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C58H93NO14/c1-37-19-13-12-14-20-38(2)50(71-30-18-28-67-9)35-46-24-22-43(7)58(66,73-46)55(63)56(64)59-26-16-15-21-47(59)57(65)72-51(41(5)33-45-23-25-49(52(34-45)68-10)70-29-17-27-60)36-48(61)40(4)32-42(6)53(62)54(69-11)44(8)39(3)31-37/h12-14,19-20,32,37,39-41,43,45-47,49-54,60,62,66H,8,15-18,21-31,33-36H2,1-7,9-11H3/b14-12+,19-13-,38-20+,42-32+/t37-,39-,40-,41-,43-,45+,46+,47+,49-,50?,51+,52-,53-,54+,58-/m1/s1
• InChIKey: FOWBYFPTZWGTEM-DNYQNVRYSA-N
• XLogP: 7.98
• TPSA: 196.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.37
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 170013235) is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCCOC)C[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](OCCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC.

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

The InChIKey is FOWBYFPTZWGTEM-DNYQNVRYSA-N. The full InChI is InChI=1S/C58H93NO14/c1-37-19-13-12-14-20-38(2)50(71-30-18-28-67-9)35-46-24-22-43(7)58(66,73-46)55(63)56(64)59-26-16-15-21-47(59)57(65)72-51(41(5)33-45-23-25-49(52(34-45)68-10)70-29-17-27-60)36-48(61)40(4)32-42(6)53(62)54(69-11)44(8)39(3)31-37/h12-14,19-20,32,37,39-41,43,45-47,49-54,60,62,66H,8,15-18,21-31,33-36H2,1-7,9-11H3/b14-12+,19-13-,38-20+,42-32+/t37-,39-,40-,41-,43-,45+,46+,47+,49-,50?,51+,52-,53-,54+,58-/m1/s1.

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

(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 1028.37 g/mol, XLogP of 7.98, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(3-methoxypropoxy)-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 170013235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).