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

C55H85NO12 — CID 23231091

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

(1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (PubChem CID 23231091) has the molecular formula C55H85NO12 and a molecular weight of 952.28 g/mol. Its IUPAC name is (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone.

Molecular Properties

• Compound Name: (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• PubChem CID: 23231091
• Molecular Formula: C55H85NO12
• Molecular Weight: 952.28 g/mol
• Exact Mass: 951.61
• IUPAC Name: (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• SMILES: CCC#CCO[C@H]1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C\1C
• InChI: InChI=1S/C55H85NO12/c1-11-12-18-29-66-47-34-43-25-23-41(8)55(63,68-43)52(60)53(61)56-28-17-16-21-44(56)54(62)67-46(38(5)32-42-24-26-45(57)48(33-42)64-9)27-22-36(3)31-40(7)50(59)51(65-10)49(58)39(6)30-35(2)19-14-13-15-20-37(47)4/h13-15,19-20,31,35-36,38-39,41-48,50-51,57,59,63H,11,16-17,21-30,32-34H2,1-10H3/b15-13-,19-14+,37-20+,40-31-/t35-,36+,38-,39-,41-,42+,43?,44?,45-,46?,47+,48-,50-,51+,55-/m1/s1
• InChIKey: RYPMKBOLZNFGSD-HPOKNUTNSA-N
• XLogP: 7.79
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.28
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (CID 23231091) is (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone.

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

The canonical SMILES for (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is CCC#CCO[C@H]1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C\1C.

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

The InChIKey is RYPMKBOLZNFGSD-HPOKNUTNSA-N. The full InChI is InChI=1S/C55H85NO12/c1-11-12-18-29-66-47-34-43-25-23-41(8)55(63,68-43)52(60)53(61)56-28-17-16-21-44(56)54(62)67-46(38(5)32-42-24-26-45(57)48(33-42)64-9)27-22-36(3)31-40(7)50(59)51(65-10)49(58)39(6)30-35(2)19-14-13-15-20-37(47)4/h13-15,19-20,31,35-36,38-39,41-48,50-51,57,59,63H,11,16-17,21-30,32-34H2,1-10H3/b15-13-,19-14+,37-20+,40-31-/t35-,36+,38-,39-,41-,42+,43?,44?,45-,46?,47+,48-,50-,51+,55-/m1/s1.

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

(1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone has a molecular weight of 952.28 g/mol, XLogP of 7.79, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is sourced from PubChem (CID 23231091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).