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

C55H88NO14P — CID 123581957

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

(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 123581957) has the molecular formula C55H88NO14P and a molecular weight of 1018.28 g/mol. Its IUPAC name is (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 123581957
• Molecular Formula: C55H88NO14P
• Molecular Weight: 1018.28 g/mol
• Exact Mass: 1017.59
• IUPAC Name: (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CCP(=O)(CC)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C55H88NO14P/c1-13-71(64,14-2)70-45-26-24-41(31-48(45)66-11)30-37(6)47-33-44(57)36(5)29-39(8)50(59)51(67-12)49(58)38(7)28-34(3)20-16-15-17-21-35(4)46(65-10)32-42-25-23-40(9)55(63,69-42)52(60)53(61)56-27-19-18-22-43(56)54(62)68-47/h15-17,20-21,29,34,37-43,45-48,50-51,59,63H,13-14,18-19,22-28,30-33H2,1-12H3/b17-15?,20-16?,35-21?,36-29-/t34-,37-,38-,39?,40-,41+,42+,43?,45-,46+,47+,48-,50-,51+,55?/m1/s1
• InChIKey: ZBWYMPDKEKEOAP-RJPOYUOMSA-N
• XLogP: 8.52
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.28
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 123581957) is (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is CCP(=O)(CC)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC.

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

The InChIKey is ZBWYMPDKEKEOAP-RJPOYUOMSA-N. The full InChI is InChI=1S/C55H88NO14P/c1-13-71(64,14-2)70-45-26-24-41(31-48(45)66-11)30-37(6)47-33-44(57)36(5)29-39(8)50(59)51(67-12)49(58)38(7)28-34(3)20-16-15-17-21-35(4)46(65-10)32-42-25-23-40(9)55(63,69-42)52(60)53(61)56-27-19-18-22-43(56)54(62)68-47/h15-17,20-21,29,34,37-43,45-48,50-51,59,63H,13-14,18-19,22-28,30-33H2,1-12H3/b17-15?,20-16?,35-21?,36-29-/t34-,37-,38-,39?,40-,41+,42+,43?,45-,46+,47+,48-,50-,51+,55?/m1/s1.

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

(12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1018.28 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15E,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 123581957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).