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

C57H90NO16P — CID 164931845

About (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 164931845) has the molecular formula C57H90NO16P and a molecular weight of 1076.31 g/mol. Its IUPAC name is (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 164931845
• Molecular Formula: C57H90NO16P
• Molecular Weight: 1076.31 g/mol
• Exact Mass: 1075.60
• IUPAC Name: (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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](C[C@@H](C)[C@@H]2CC(=O)[C@H](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](OCCOC3COC3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OP(C)(C)=O
• InChI: InChI=1S/C57H90NO16P/c1-35-17-13-12-14-18-36(2)48(71-26-25-70-44-33-69-34-44)31-43-22-20-41(7)57(65,73-43)54(62)55(63)58-24-16-15-19-45(58)56(64)72-49(38(4)29-42-21-23-47(50(30-42)67-8)74-75(10,11)66)32-46(59)37(3)28-40(6)52(61)53(68-9)51(60)39(5)27-35/h12-14,17-18,28,35,37-39,41-45,47-50,52-53,61,65H,15-16,19-27,29-34H2,1-11H3/t35-,37-,38-,39-,41-,42+,43+,45+,47-,48-,49+,50-,52-,53+,57-/m1/s1
• InChIKey: KZBOHZWLQQMCPR-BVPCWHEVSA-N
• XLogP: 7.53
• TPSA: 219.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.31
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 164931845) is (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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](C[C@@H](C)[C@@H]2CC(=O)[C@H](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](OCCOC3COC3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OP(C)(C)=O.

What is the InChIKey of (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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 KZBOHZWLQQMCPR-BVPCWHEVSA-N. The full InChI is InChI=1S/C57H90NO16P/c1-35-17-13-12-14-18-36(2)48(71-26-25-70-44-33-69-34-44)31-43-22-20-41(7)57(65,73-43)54(62)55(63)58-24-16-15-19-45(58)56(64)72-49(38(4)29-42-21-23-47(50(30-42)67-8)74-75(10,11)66)32-46(59)37(3)28-40(6)52(61)53(68-9)51(60)39(5)27-35/h12-14,17-18,28,35,37-39,41-45,47-50,52-53,61,65H,15-16,19-27,29-34H2,1-11H3/t35-,37-,38-,39-,41-,42+,43+,45+,47-,48-,49+,50-,52-,53+,57-/m1/s1.

What are the key properties of (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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 1076.31 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,18R,19R,21R,23S,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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 164931845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).