3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C24H36O5 — CID 58100834

IUPAC3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCO[C@]12CC[C@H](C)C[C@@]1(O)CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C24H36O5/c1-15-4-11-24(28-3)19-5-8-21(2)17(16-12-20(25)29-14-16)7-10-23(21,27)18(19)6-9-22(24,26)13-15/h12,15,17-19,26-27H,4-11,13-14H2,1-3H3/t15-,17+,18+,19?,21+,22-,23-,24-/m0/s1
InChIKeyBGXVJMUUKKBTJF-RQLFCNATSA-N
MW404.55 g/mol
LogP3.37
Rot. Bonds2

About 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 58100834) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID58100834
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCO[C@]12CC[C@H](C)C[C@@]1(O)CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C24H36O5/c1-15-4-11-24(28-3)19-5-8-21(2)17(16-12-20(25)29-14-16)7-10-23(21,27)18(19)6-9-22(24,26)13-15/h12,15,17-19,26-27H,4-11,13-14H2,1-3H3/t15-,17+,18+,19?,21+,22-,23-,24-/m0/s1
InChIKeyBGXVJMUUKKBTJF-RQLFCNATSA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 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

3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-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 124921356
3-[(8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262777
(3S,5S,8S,9R,10S,13R,14S,17S)-3,5,14-trihydroxy-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-carboxylic acid
CID 124894987
(8R,9S,10S,13R,14R,17S)-3,5,14-trihydroxy-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-carboxylic acid
CID 146262656
(3S,5R,8S,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-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-carboxylate
CID 11874786
(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-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-carboxylate
CID 7076123
4-[[(10R,13R)-3-(3-carboxypropanoyloxy)-5,14-dihydroxy-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]phenanthren-10-yl]methoxy]-4-oxobutanoic acid
CID 44661104
3,5,14-trihydroxy-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-carbonitrile
CID 4310057
(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 124770517
3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 145453352
3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99571259

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 58100834) is 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CO[C@]12CC[C@H](C)C[C@@]1(O)CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is BGXVJMUUKKBTJF-RQLFCNATSA-N. The full InChI is InChI=1S/C24H36O5/c1-15-4-11-24(28-3)19-5-8-21(2)17(16-12-20(25)29-14-16)7-10-23(21,27)18(19)6-9-22(24,26)13-15/h12,15,17-19,26-27H,4-11,13-14H2,1-3H3/t15-,17+,18+,19?,21+,22-,23-,24-/m0/s1.
What are the key properties of 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 404.55 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S,8R,10S,13R,14S,17R)-5,14-dihydroxy-10-methoxy-3,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 58100834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).