(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

C24H32O9 — CID 91971866

IUPAC(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
SMILES[2H]c1cc2c(c([2H])c1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([2H])O
InChIInChI=1S/C24H32O9/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/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1/i3D,8D,21D
InChIKeyFQYGGFDZJFIDPU-XCIGTELMSA-N
MW467.53 g/mol
LogP0.50
Rot. Bonds3

About (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

(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 (PubChem CID 91971866) has the molecular formula C24H32O9 and a molecular weight of 467.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91971866
Molecular FormulaC24H32O9
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name(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
SMILES[2H]c1cc2c(c([2H])c1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([2H])O
InChIInChI=1S/C24H32O9/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/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1/i3D,8D,21D
InChIKeyFQYGGFDZJFIDPU-XCIGTELMSA-N
XLogP0.50
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 91971868
(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,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
(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
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
(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 170997458
(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
(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
(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
(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
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-13-methyl-17-sulfooxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 169440009

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]c1cc2c(c([2H])c1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([2H])O.
What is the InChIKey of (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?
The InChIKey is FQYGGFDZJFIDPU-XCIGTELMSA-N. The full InChI is InChI=1S/C24H32O9/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/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1/i3D,8D,21D.
What are the key properties of (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?
(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 has a molecular weight of 467.53 g/mol, XLogP of 0.50, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91971866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).