[6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C43H64O17 — CID 72823569

About [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 72823569) has the molecular formula C43H64O17 and a molecular weight of 852.97 g/mol. Its IUPAC name is [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 72823569
• Molecular Formula: C43H64O17
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.41
• IUPAC Name: [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2CCC3(C)C4=C(CCC3C2)C2=CCC(C3C(O)OC5C3OC3(C)OCC(C)C53O)C2(C)CC4)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C43H64O17/c1-18-16-54-42(5)43(18,52)36-34(60-42)28(37(51)59-36)25-9-8-23-22-7-6-20-14-21(10-12-40(20,3)24(22)11-13-41(23,25)4)55-39-35(32(49)30(47)27(57-39)17-53-19(2)45)58-38-33(50)31(48)29(46)26(15-44)56-38/h8,18,20-21,25-39,44,46-52H,6-7,9-17H2,1-5H3
• InChIKey: XECZGHYNEQOORF-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 252.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 72823569) is [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2CCC3(C)C4=C(CCC3C2)C2=CCC(C3C(O)OC5C3OC3(C)OCC(C)C53O)C2(C)CC4)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is XECZGHYNEQOORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O17/c1-18-16-54-42(5)43(18,52)36-34(60-42)28(37(51)59-36)25-9-8-23-22-7-6-20-14-21(10-12-40(20,3)24(22)11-13-41(23,25)4)55-39-35(32(49)30(47)27(57-39)17-53-19(2)45)58-38-33(50)31(48)29(46)26(15-44)56-38/h8,18,20-21,25-39,44,46-52H,6-7,9-17H2,1-5H3.

What are the key properties of [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 852.97 g/mol, XLogP of 0.06, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 72823569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).