(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H38O8 — CID 154699701

IUPAC(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC#C[C@]1(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIInChI=1S/C28H38O8/c1-4-27-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(27)18(29)13-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,8,16-24,26,29-32H,3-4,6-7,9-13H2,1H3,(H,33,34)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1
InChIKeyJBEHDKDCZHVUAQ-BRKKTWJOSA-N
MW502.60 g/mol
LogP1.76
Rot. Bonds4

About (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154699701) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154699701
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC#C[C@]1(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIInChI=1S/C28H38O8/c1-4-27-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(27)18(29)13-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,8,16-24,26,29-32H,3-4,6-7,9-13H2,1H3,(H,33,34)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1
InChIKeyJBEHDKDCZHVUAQ-BRKKTWJOSA-N
XLogP1.76
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(8S,9S,10S,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 176520151
(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
(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 142858893
(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70476210
(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,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
methyl (3S,4S,5S,6S)-3,4,5-triacetyloxy-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]oxane-2-carboxylate
CID 57347470
(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
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 171380807
(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
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154699701) is (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C#C[C@]1(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC.
What is the InChIKey of (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JBEHDKDCZHVUAQ-BRKKTWJOSA-N. The full InChI is InChI=1S/C28H38O8/c1-4-27-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(27)18(29)13-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,8,16-24,26,29-32H,3-4,6-7,9-13H2,1H3,(H,33,34)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 502.60 g/mol, XLogP of 1.76, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).