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

C26H38O8 — CID 172642084

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

(3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 172642084) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 172642084
• Molecular Formula: C26H38O8
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.26
• IUPAC Name: (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)C[C@@H]2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]12C
• InChI: InChI=1S/C26H38O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h13-17,19-22,24,28-30H,1,4-11H2,2-3H3,(H,31,32)/t13-,14+,15?,16?,17?,19+,20-,21?,22?,24+,25-,26-/m0/s1
• InChIKey: NEROJAIFUVJKBJ-NDPQKFNMSA-N
• XLogP: 2.04
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 172642084) is (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)C[C@@H]2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]12C.

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

The InChIKey is NEROJAIFUVJKBJ-NDPQKFNMSA-N. The full InChI is InChI=1S/C26H38O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h13-17,19-22,24,28-30H,1,4-11H2,2-3H3,(H,31,32)/t13-,14+,15?,16?,17?,19+,20-,21?,22?,24+,25-,26-/m0/s1.

What are the key properties of (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 478.58 g/mol, XLogP of 2.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[[(3S,5S,10S,13S)-10,13-dimethyl-1-methylidene-17-oxo-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 172642084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).