(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid

C24H30O9 — CID 71749013

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2=O
InChIInChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16?,17-,18-,19+,20-,23+,24?/m0/s1
InChIKeyJLYJQBHANCHTOW-PSVFNYCDSA-N
MW462.50 g/mol
LogP0.70
Rot. Bonds3

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid (PubChem CID 71749013) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid
PubChem CID71749013
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2=O
InChIInChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16?,17-,18-,19+,20-,23+,24?/m0/s1
InChIKeyJLYJQBHANCHTOW-PSVFNYCDSA-N
XLogP0.70
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 117072652
(2R,3S,4R,5R,6S)-6-[[(8S,9R,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 97044915
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 126968800
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 20638729
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 169440007
sodium 6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 139600716
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
CID 71355898
(2R,3R,4R,5S,6R)-6-[[(8S,9R,13S,14S,16S,17S)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124915970
3,4,5-trihydroxy-6-[[(13S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 171035015
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 91971866
(2R,3S,4S,5S,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124545041

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid (CID 71749013) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid is CC12CCC3c4ccc(O)cc4CCC3C1CC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2=O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is JLYJQBHANCHTOW-PSVFNYCDSA-N. The full InChI is InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16?,17-,18-,19+,20-,23+,24?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 0.70, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 71749013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).