(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid

C27H36O12 — CID 68646319

IUPAC(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C(=O)C3(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C(=O)CO)CC[C@H]12
InChIInChI=1S/C27H36O12/c1-25-7-6-12(29)8-11(25)2-3-13-14-4-5-15(17(31)10-28)26(14,9-16(30)18(13)25)24(37)27(38)22(34)20(33)19(32)21(39-27)23(35)36/h8,13-16,18-22,28,30,32-34,38H,2-7,9-10H2,1H3,(H,35,36)/t13-,14-,15-,16+,18+,19+,20+,21+,22-,25+,26-,27?/m1/s1
InChIKeyNGZYYLFHXTULLG-ANPXXFAUSA-N
MW552.57 g/mol
LogP-1.53
Rot. Bonds5

About (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid (PubChem CID 68646319) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid
PubChem CID68646319
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C(=O)C3(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C(=O)CO)CC[C@H]12
InChIInChI=1S/C27H36O12/c1-25-7-6-12(29)8-11(25)2-3-13-14-4-5-15(17(31)10-28)26(14,9-16(30)18(13)25)24(37)27(38)22(34)20(33)19(32)21(39-27)23(35)36/h8,13-16,18-22,28,30,32-34,38H,2-7,9-10H2,1H3,(H,35,36)/t13-,14-,15-,16+,18+,19+,20+,21+,22-,25+,26-,27?/m1/s1
InChIKeyNGZYYLFHXTULLG-ANPXXFAUSA-N
XLogP-1.53
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 5-1.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one
CID 10474663
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid (CID 68646319) is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C(=O)C3(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C(=O)CO)CC[C@H]12.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid?
The InChIKey is NGZYYLFHXTULLG-ANPXXFAUSA-N. The full InChI is InChI=1S/C27H36O12/c1-25-7-6-12(29)8-11(25)2-3-13-14-4-5-15(17(31)10-28)26(14,9-16(30)18(13)25)24(37)27(38)22(34)20(33)19(32)21(39-27)23(35)36/h8,13-16,18-22,28,30,32-34,38H,2-7,9-10H2,1H3,(H,35,36)/t13-,14-,15-,16+,18+,19+,20+,21+,22-,25+,26-,27?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid has a molecular weight of 552.57 g/mol, XLogP of -1.53, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid is sourced from PubChem (CID 68646319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).