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

C64H90NO13P — CID 163944550

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

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 163944550) has the molecular formula C64H90NO13P and a molecular weight of 1112.39 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 163944550
• Molecular Formula: C64H90NO13P
• Molecular Weight: 1112.39 g/mol
• Exact Mass: 1111.61
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](C)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@@H](OP(=O)(c3ccccc3)c3ccccc3)[C@H](OC)C2)CC(=O)[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/C64H90NO13P/c1-41-23-15-12-16-24-42(2)55(73-9)39-49-32-30-47(7)64(8,77-49)61(69)62(70)65-34-22-21-29-52(65)63(71)76-56(40-53(66)43(3)36-46(6)59(68)60(75-11)58(67)45(5)35-41)44(4)37-48-31-33-54(57(38-48)74-10)78-79(72,50-25-17-13-18-26-50)51-27-19-14-20-28-51/h12-20,23-28,36,41,43-45,47-49,52,54-57,59-60,68H,21-22,29-35,37-40H2,1-11H3/b16-12+,23-15-,42-24+,46-36+/t41-,43-,44-,45-,47-,48?,49+,52+,54-,55+,56+,57-,59-,60+,64-/m1/s1
• InChIKey: RTYRINMXUPZTDQ-KGVCZUBWSA-N
• XLogP: 10.20
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.39
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 163944550) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](C)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CC[C@@H](OP(=O)(c3ccccc3)c3ccccc3)[C@H](OC)C2)CC(=O)[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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is RTYRINMXUPZTDQ-KGVCZUBWSA-N. The full InChI is InChI=1S/C64H90NO13P/c1-41-23-15-12-16-24-42(2)55(73-9)39-49-32-30-47(7)64(8,77-49)61(69)62(70)65-34-22-21-29-52(65)63(71)76-56(40-53(66)43(3)36-46(6)59(68)60(75-11)58(67)45(5)35-41)44(4)37-48-31-33-54(57(38-48)74-10)78-79(72,50-25-17-13-18-26-50)51-27-19-14-20-28-51/h12-20,23-28,36,41,43-45,47-49,52,54-57,59-60,68H,21-22,29-35,37-40H2,1-11H3/b16-12+,23-15-,42-24+,46-36+/t41-,43-,44-,45-,47-,48?,49+,52+,54-,55+,56+,57-,59-,60+,64-/m1/s1.

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

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1112.39 g/mol, XLogP of 10.20, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-18-hydroxy-19,30-dimethoxy-1,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 163944550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).