(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate

C25H36O8 — CID 14178983

IUPAC(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCC12CCC3C(CC=C4CC(OC(=O)C5OC(O)C(O)C(O)C5O)CCC43C)C1CCC2=O
InChIInChI=1S/C25H36O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-22,27-30H,4-11H2,1-2H3
InChIKeyOQHLICVWICTZAI-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.23
Rot. Bonds2

About (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate

(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 14178983) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID14178983
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCC12CCC3C(CC=C4CC(OC(=O)C5OC(O)C(O)C(O)C5O)CCC43C)C1CCC2=O
InChIInChI=1S/C25H36O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-22,27-30H,4-11H2,1-2H3
InChIKeyOQHLICVWICTZAI-UHFFFAOYSA-N
XLogP1.23
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S,6S)-6-[[(3S,8S,9R,10R,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124911009
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
(3S,13S)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 144854098
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91740074
4-[[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 124867880
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
[(3R,8S,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 7284992

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 14178983) is (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate is CC12CCC3C(CC=C4CC(OC(=O)C5OC(O)C(O)C(O)C5O)CCC43C)C1CCC2=O.
What is the InChIKey of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is OQHLICVWICTZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-22,27-30H,4-11H2,1-2H3.
What are the key properties of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 1.23, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 14178983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).