(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C26H38O9S-2 — CID 23259490

About (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 23259490) has the molecular formula C26H38O9S-2 and a molecular weight of 526.65 g/mol. Its IUPAC name is (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 23259490
• Molecular Formula: C26H38O9S-2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.22
• IUPAC Name: (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OS(=O)(=O)[O-])C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]12C
• InChI: InChI=1S/C26H40O9S/c1-14(5-8-23(29)30)18-6-7-19-24-20(13-22(26(18,19)4)34-15(2)27)25(3)10-9-17(28)11-16(25)12-21(24)35-36(31,32)33/h14,16,18-22,24H,5-13H2,1-4H3,(H,29,30)(H,31,32,33)/p-2/t14-,16+,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChIKey: QVLLNZXURISEGE-MRFLRQTMSA-L
• XLogP: 2.38
• TPSA: 149.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 23259490) is (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OS(=O)(=O)[O-])C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]12C.

What is the InChIKey of (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is QVLLNZXURISEGE-MRFLRQTMSA-L. The full InChI is InChI=1S/C26H40O9S/c1-14(5-8-23(29)30)18-6-7-19-24-20(13-22(26(18,19)4)34-15(2)27)25(3)10-9-17(28)11-16(25)12-21(24)35-36(31,32)33/h14,16,18-22,24H,5-13H2,1-4H3,(H,29,30)(H,31,32,33)/p-2/t14-,16+,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1.

What are the key properties of (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 526.65 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 23259490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).