3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one

C35H52O12 — CID 500270

IUPAC3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C
InChIInChI=1S/C35H52O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h10-12,19,21-23,26-30,36-38,40-45H,8-9,13-15H2,1-7H3
InChIKeyMATZMSBOEUIXMX-UHFFFAOYSA-N
MW664.79 g/mol
LogP0.50
Rot. Bonds7

About 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one

3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one (PubChem CID 500270) has the molecular formula C35H52O12 and a molecular weight of 664.79 g/mol. Its IUPAC name is 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
PubChem CID500270
Molecular FormulaC35H52O12
Molecular Weight664.79 g/mol
Exact Mass664.35
IUPAC Name3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C
InChIInChI=1S/C35H52O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h10-12,19,21-23,26-30,36-38,40-45H,8-9,13-15H2,1-7H3
InChIKeyMATZMSBOEUIXMX-UHFFFAOYSA-N
XLogP0.50
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 50.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one 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 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one (CID 500270) is 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one is Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C.
What is the InChIKey of 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?
The InChIKey is MATZMSBOEUIXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h10-12,19,21-23,26-30,36-38,40-45H,8-9,13-15H2,1-7H3.
What are the key properties of 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?
3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one has a molecular weight of 664.79 g/mol, XLogP of 0.50, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 500270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).