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

C25H36O11S — CID 156613043

IUPAC(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILESC[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1
InChIKeyTWXJVJRXDDFULE-FLCQFZNTSA-N
MW544.62 g/mol
LogP1.62
Rot. Bonds5

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

(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 156613043) has the molecular formula C25H36O11S and a molecular weight of 544.62 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
PubChem CID156613043
Molecular FormulaC25H36O11S
Molecular Weight544.62 g/mol
Exact Mass544.20
IUPAC Name(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILESC[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1
InChIKeyTWXJVJRXDDFULE-FLCQFZNTSA-N
XLogP1.62
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5S,6S)-6-[[(3S,8S,9R,10R,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124911009
(3S,13S)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 144854098
azanium [(3R,8S,9R,10S,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 10317944
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 14178983
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
2-[[(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 125034210
(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025905
10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3789828
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (CID 156613043) is (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
The InChIKey is TWXJVJRXDDFULE-FLCQFZNTSA-N. The full InChI is InChI=1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid has a molecular weight of 544.62 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 156613043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).