5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C48H74O20 — CID 162931690

About 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 162931690) has the molecular formula C48H74O20 and a molecular weight of 971.10 g/mol. Its IUPAC name is 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 162931690
• Molecular Formula: C48H74O20
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.48
• IUPAC Name: 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: COC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C=O)C6CCC7(C)C(C8=CC(=O)OC8)CCC7(O)C6CCC5(O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C48H74O20/c1-22-41(66-36-16-31(52)42(23(2)62-36)67-37-17-32(59-5)43(24(3)63-37)68-44-40(56)39(55)38(54)33(19-49)65-44)30(51)15-35(61-22)64-26-6-11-46(21-50)28-7-10-45(4)27(25-14-34(53)60-20-25)9-13-48(45,58)29(28)8-12-47(46,57)18-26/h14,21-24,26-33,35-44,49,51-52,54-58H,6-13,15-20H2,1-5H3
• InChIKey: IMNHFZIFCBHSQR-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 288.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.10
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 162931690) is 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

What is the SMILES notation for 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The canonical SMILES for 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is COC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C=O)C6CCC7(C)C(C8=CC(=O)OC8)CCC7(O)C6CCC5(O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is IMNHFZIFCBHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O20/c1-22-41(66-36-16-31(52)42(23(2)62-36)67-37-17-32(59-5)43(24(3)63-37)68-44-40(56)39(55)38(54)33(19-49)65-44)30(51)15-35(61-22)64-26-6-11-46(21-50)28-7-10-45(4)27(25-14-34(53)60-20-25)9-13-48(45,58)29(28)8-12-47(46,57)18-26/h14,21-24,26-33,35-44,49,51-52,54-58H,6-13,15-20H2,1-5H3.

What are the key properties of 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 971.10 g/mol, XLogP of 0.02, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 162931690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).