[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

C48H74O21 — CID 162896788

About [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 162896788) has the molecular formula C48H74O21 and a molecular weight of 987.10 g/mol. Its IUPAC name is [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

• Compound Name: [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• PubChem CID: 162896788
• Molecular Formula: C48H74O21
• Molecular Weight: 987.10 g/mol
• Exact Mass: 986.47
• IUPAC Name: [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• SMILES: CC(=O)OC1CC(OC2OC(COC3OC(CO)C(O)C(O)C3OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CCC3C4CCC(C5CC6(C)CC5OC(=O)C6(C)O)C4(C)CCC3C21C
• InChI: InChI=1S/C48H74O21/c1-19(50)64-31-13-21(12-20-6-7-22-24-8-9-25(46(24,3)11-10-26(22)47(20,31)4)23-14-45(2)15-27(23)69-44(60)48(45,5)61)65-42-39(58)36(55)34(53)30(68-42)18-63-43-40(37(56)32(51)28(16-49)67-43)62-17-29-33(52)35(54)38(57)41(59)66-29/h6,21-43,49,51-59,61H,7-18H2,1-5H3
• InChIKey: AQPSOLHFSWFJEV-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 330.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.10
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?

The IUPAC name of [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (CID 162896788) is [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.

What is the SMILES notation for [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?

The canonical SMILES for [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1CC(OC2OC(COC3OC(CO)C(O)C(O)C3OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CCC3C4CCC(C5CC6(C)CC5OC(=O)C6(C)O)C4(C)CCC3C21C.

What is the InChIKey of [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?

The InChIKey is AQPSOLHFSWFJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O21/c1-19(50)64-31-13-21(12-20-6-7-22-24-8-9-25(46(24,3)11-10-26(22)47(20,31)4)23-14-45(2)15-27(23)69-44(60)48(45,5)61)65-42-39(58)36(55)34(53)30(68-42)18-63-43-40(37(56)32(51)28(16-49)67-43)62-17-29-33(52)35(54)38(57)41(59)66-29/h6,21-43,49,51-59,61H,7-18H2,1-5H3.

What are the key properties of [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?

[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 987.10 g/mol, XLogP of -1.97, 11 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 162896788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).