[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

C24H32O7 — CID 174646733

IUPAC[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)C(C)O)[C@]21C
InChIInChI=1S/C24H32O7/c1-12(25)21(29)24(30)8-7-17-16-6-5-14-9-15(27)10-19(31-13(2)26)23(14,4)20(16)18(28)11-22(17,24)3/h9-10,12,16-18,20,25,28,30H,5-8,11H2,1-4H3/t12?,16-,17-,18-,20+,22-,23+,24-/m0/s1
InChIKeySZPAQKGUMHSWTN-LNQOICRUSA-N
MW432.51 g/mol
LogP1.84
Rot. Bonds3

About [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 174646733) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID174646733
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)C(C)O)[C@]21C
InChIInChI=1S/C24H32O7/c1-12(25)21(29)24(30)8-7-17-16-6-5-14-9-15(27)10-19(31-13(2)26)23(14,4)20(16)18(28)11-22(17,24)3/h9-10,12,16-18,20,25,28,30H,5-8,11H2,1-4H3/t12?,16-,17-,18-,20+,22-,23+,24-/m0/s1
InChIKeySZPAQKGUMHSWTN-LNQOICRUSA-N
XLogP1.84
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-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

Related Compounds

[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 2,2-difluoroacetate
CID 163359980
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hexadecanoate
CID 70145538
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate
CID 87596452
(8S,9S,10R,13S,14S,17R)-17-(2-amino-2-hydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 68553226
(8S,9S,10R,13S,14S,17R)-1-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18653349
sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride
CID 174107663
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]phosphonic acid
CID 174978852
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]acetamide
CID 142668307
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57304214
4-[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 22827681
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (CID 174646733) is [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)C(C)O)[C@]21C.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is SZPAQKGUMHSWTN-LNQOICRUSA-N. The full InChI is InChI=1S/C24H32O7/c1-12(25)21(29)24(30)8-7-17-16-6-5-14-9-15(27)10-19(31-13(2)26)23(14,4)20(16)18(28)11-22(17,24)3/h9-10,12,16-18,20,25,28,30H,5-8,11H2,1-4H3/t12?,16-,17-,18-,20+,22-,23+,24-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 174646733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).