[10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C32H42O12 — CID 23424155

IUPAC[10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1CC2(O)C3CCC4(OC5OC(CO)C(O)C(O)C5O)C=CCCC4(C=O)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C32H42O12/c1-17(35)42-21-13-32(40)20-8-12-31(44-28-27(39)26(38)25(37)22(14-33)43-28)10-4-3-9-30(31,16-34)19(20)7-11-29(32,2)24(21)18-5-6-23(36)41-15-18/h4-6,10,15-16,19-22,24-28,33,37-40H,3,7-9,11-14H2,1-2H3
InChIKeyDDAAWSFCUWNNES-UHFFFAOYSA-N
MW618.68 g/mol
LogP0.71
Rot. Bonds6

About [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 23424155) has the molecular formula C32H42O12 and a molecular weight of 618.68 g/mol. Its IUPAC name is [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID23424155
Molecular FormulaC32H42O12
Molecular Weight618.68 g/mol
Exact Mass618.27
IUPAC Name[10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1CC2(O)C3CCC4(OC5OC(CO)C(O)C(O)C5O)C=CCCC4(C=O)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C32H42O12/c1-17(35)42-21-13-32(40)20-8-12-31(44-28-27(39)26(38)25(37)22(14-33)43-28)10-4-3-9-30(31,16-34)19(20)7-11-29(32,2)24(21)18-5-6-23(36)41-15-18/h4-6,10,15-16,19-22,24-28,33,37-40H,3,7-9,11-14H2,1-2H3
InChIKeyDDAAWSFCUWNNES-UHFFFAOYSA-N
XLogP0.71
TPSA193.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 23424155) is [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1CC2(O)C3CCC4(OC5OC(CO)C(O)C(O)C5O)C=CCCC4(C=O)C3CCC2(C)C1c1ccc(=O)oc1.
What is the InChIKey of [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is DDAAWSFCUWNNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O12/c1-17(35)42-21-13-32(40)20-8-12-31(44-28-27(39)26(38)25(37)22(14-33)43-28)10-4-3-9-30(31,16-34)19(20)7-11-29(32,2)24(21)18-5-6-23(36)41-15-18/h4-6,10,15-16,19-22,24-28,33,37-40H,3,7-9,11-14H2,1-2H3.
What are the key properties of [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 618.68 g/mol, XLogP of 0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 23424155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).