(1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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

C56H90NO17P — CID 91229504

About (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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

(1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 91229504) has the molecular formula C56H90NO17P and a molecular weight of 1080.30 g/mol. Its IUPAC name is (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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: (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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: 91229504
• Molecular Formula: C56H90NO17P
• Molecular Weight: 1080.30 g/mol
• Exact Mass: 1079.59
• IUPAC Name: (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(=O)OCCOCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C56H90NO17P/c1-35-17-13-12-14-18-36(2)47(67-8)33-43-22-20-41(7)56(65,73-43)53(62)54(63)57-24-16-15-19-44(57)55(64)72-48(34-45(59)37(3)30-40(6)51(61)52(69-10)50(60)39(5)29-35)38(4)31-42-21-23-46(49(32-42)68-9)74-75(11,66)71-28-27-70-26-25-58/h12-14,17-18,30,35,38-44,46-49,51-52,58,61,65H,15-16,19-29,31-34H2,1-11H3/t35-,38-,39-,40?,41-,42+,43+,44?,46-,47+,48+,49-,51-,52+,56-,75?/m1/s1
• InChIKey: XHZNVQWCCRVMBP-GBWZZODRSA-N
• XLogP: 7.05
• TPSA: 240.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.30
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 91229504) is (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(=O)OCCOCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C.

What is the InChIKey of (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 XHZNVQWCCRVMBP-GBWZZODRSA-N. The full InChI is InChI=1S/C56H90NO17P/c1-35-17-13-12-14-18-36(2)47(67-8)33-43-22-20-41(7)56(65,73-43)53(62)54(63)57-24-16-15-19-44(57)55(64)72-48(34-45(59)37(3)30-40(6)51(61)52(69-10)50(60)39(5)29-35)38(4)31-42-21-23-46(49(32-42)68-9)74-75(11,66)71-28-27-70-26-25-58/h12-14,17-18,30,35,38-44,46-49,51-52,58,61,65H,15-16,19-29,31-34H2,1-11H3/t35-,38-,39-,40?,41-,42+,43+,44?,46-,47+,48+,49-,51-,52+,56-,75?/m1/s1.

What are the key properties of (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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?

(1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 1080.30 g/mol, XLogP of 7.05, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]propan-2-yl]-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 91229504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).