3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one

C40H60O16 — CID 162932979

About 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one

3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one (PubChem CID 162932979) has the molecular formula C40H60O16 and a molecular weight of 796.90 g/mol. Its IUPAC name is 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one.

Molecular Properties

• Compound Name: 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one
• PubChem CID: 162932979
• Molecular Formula: C40H60O16
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.39
• IUPAC Name: 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one
• SMILES: CC(CO)C1(O)C2OC(=O)C(C3CC=C4C5=C(CCC43C)C3(C)CCC(OC4OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C4O)CC3CC5)C2OC1(C)O
• InChI: InChI=1S/C40H60O16/c1-17(14-41)40(50)33-31(56-39(40,4)49)26(34(48)55-33)23-8-7-21-20-6-5-18-13-19(9-11-37(18,2)22(20)10-12-38(21,23)3)52-36-30(47)32(28(45)25(15-42)53-36)54-35-29(46)27(44)24(43)16-51-35/h7,17-19,23-33,35-36,41-47,49-50H,5-6,8-16H2,1-4H3
• InChIKey: YVYBPUYCXQWKNF-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.90
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one?

The IUPAC name of 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one (CID 162932979) is 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one.

What is the SMILES notation for 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one?

The canonical SMILES for 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one is CC(CO)C1(O)C2OC(=O)C(C3CC=C4C5=C(CCC43C)C3(C)CCC(OC4OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C4O)CC3CC5)C2OC1(C)O.

What is the InChIKey of 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one?

The InChIKey is YVYBPUYCXQWKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O16/c1-17(14-41)40(50)33-31(56-39(40,4)49)26(34(48)55-33)23-8-7-21-20-6-5-18-13-19(9-11-37(18,2)22(20)10-12-38(21,23)3)52-36-30(47)32(28(45)25(15-42)53-36)54-35-29(46)27(44)24(43)16-51-35/h7,17-19,23-33,35-36,41-47,49-50H,5-6,8-16H2,1-4H3.

What are the key properties of 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one?

3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one has a molecular weight of 796.90 g/mol, XLogP of -0.71, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-(1-hydroxypropan-2-yl)-5-methyl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one is sourced from PubChem (CID 162932979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).