(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid

C23H32O9 — CID 169442259

IUPAC(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
SMILESO=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](O)C(O[C@H]5O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]5O)C[C@H]43)[C@H]2CC1
InChIInChI=1S/C23H32O9/c24-10-2-4-11-9(7-10)1-3-13-12(11)5-6-14-15(13)8-16(17(14)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h7,11-21,23,25-28H,1-6,8H2,(H,29,30)/t11-,12+,13+,14?,15-,16?,17+,18?,19-,20+,21-,23-/m0/s1
InChIKeyDCWHNGBHNMIFFY-HFYILXDXSA-N
MW452.50 g/mol
LogP-0.01
Rot. Bonds3

About (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid

(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid (PubChem CID 169442259) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
PubChem CID169442259
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
SMILESO=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](O)C(O[C@H]5O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]5O)C[C@H]43)[C@H]2CC1
InChIInChI=1S/C23H32O9/c24-10-2-4-11-9(7-10)1-3-13-12(11)5-6-14-15(13)8-16(17(14)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h7,11-21,23,25-28H,1-6,8H2,(H,29,30)/t11-,12+,13+,14?,15-,16?,17+,18?,19-,20+,21-,23-/m0/s1
InChIKeyDCWHNGBHNMIFFY-HFYILXDXSA-N
XLogP-0.01
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[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,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 169444579
(2R,3S,4R,5S,6S)-6-[[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126422511
(2S,3S,4S,5R,6S)-6-[[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71751214
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxane-2-carboxylic acid
CID 154699531
(8R,10S,13S)-2,6,7,8,9,10,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 144685585
(2S,3S,4S,5R,6S)-6-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102587911
(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,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171125578

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid (CID 169442259) is (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid is O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](O)C(O[C@H]5O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]5O)C[C@H]43)[C@H]2CC1.
What is the InChIKey of (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is DCWHNGBHNMIFFY-HFYILXDXSA-N. The full InChI is InChI=1S/C23H32O9/c24-10-2-4-11-9(7-10)1-3-13-12(11)5-6-14-15(13)8-16(17(14)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h7,11-21,23,25-28H,1-6,8H2,(H,29,30)/t11-,12+,13+,14?,15-,16?,17+,18?,19-,20+,21-,23-/m0/s1.
What are the key properties of (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?
(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of -0.01, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 169442259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).