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

C23H30O7 — CID 70235412

IUPAC2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
SMILESC[C@]12C(=O)C=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(CC(=O)O)[C@]2(O)C(=O)CO
InChIInChI=1S/C23H30O7/c1-21-6-5-16-15(4-3-12-7-14(25)10-18(26)22(12,16)2)17(21)8-13(9-20(28)29)23(21,30)19(27)11-24/h7,10,13,15-17,24-25,30H,3-6,8-9,11H2,1-2H3,(H,28,29)/t13?,15-,16+,17+,21+,22+,23+/m1/s1
InChIKeyOLVQMVDICHIHMY-ZEEGRPNZSA-N
MW418.49 g/mol
LogP2.17
Rot. Bonds4

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

2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid (PubChem CID 70235412) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
PubChem CID70235412
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
SMILESC[C@]12C(=O)C=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(CC(=O)O)[C@]2(O)C(=O)CO
InChIInChI=1S/C23H30O7/c1-21-6-5-16-15(4-3-12-7-14(25)10-18(26)22(12,16)2)17(21)8-13(9-20(28)29)23(21,30)19(27)11-24/h7,10,13,15-17,24-25,30H,3-6,8-9,11H2,1-2H3,(H,28,29)/t13?,15-,16+,17+,21+,22+,23+/m1/s1
InChIKeyOLVQMVDICHIHMY-ZEEGRPNZSA-N
XLogP2.17
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
CID 70557029
(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 18719675
(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 154292859
N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70558401
(8S,9S,10R,13S,14S,16S,17R)-16-(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 18657711
(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 70365046
[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
CID 70235671

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid (CID 70235412) is 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid is C[C@]12C(=O)C=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(CC(=O)O)[C@]2(O)C(=O)CO.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid?
The InChIKey is OLVQMVDICHIHMY-ZEEGRPNZSA-N. The full InChI is InChI=1S/C23H30O7/c1-21-6-5-16-15(4-3-12-7-14(25)10-18(26)22(12,16)2)17(21)8-13(9-20(28)29)23(21,30)19(27)11-24/h7,10,13,15-17,24-25,30H,3-6,8-9,11H2,1-2H3,(H,28,29)/t13?,15-,16+,17+,21+,22+,23+/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid?
2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid has a molecular weight of 418.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid is sourced from PubChem (CID 70235412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).