(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H42O11 — CID 53480447

IUPAC(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC12CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CCC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(O)CO
InChIInChI=1S/C27H42O11/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14?,15?,17?,18?,19-,20-,21+,22-,24+,25?,26?,27?/m0/s1
InChIKeyOKNSFVSKHQJVRN-XAYCFROHSA-N
MW542.62 g/mol
LogP-0.43
Rot. Bonds5

About (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 53480447) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID53480447
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC12CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CCC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(O)CO
InChIInChI=1S/C27H42O11/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14?,15?,17?,18?,19-,20-,21+,22-,24+,25?,26?,27?/m0/s1
InChIKeyOKNSFVSKHQJVRN-XAYCFROHSA-N
XLogP-0.43
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 53480447) is (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC12CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CCC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(O)CO.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OKNSFVSKHQJVRN-XAYCFROHSA-N. The full InChI is InChI=1S/C27H42O11/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14?,15?,17?,18?,19-,20-,21+,22-,24+,25?,26?,27?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 542.62 g/mol, XLogP of -0.43, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 53480447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).