(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

C26H38O11 — CID 99574374

About (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 99574374) has the molecular formula C26H38O11 and a molecular weight of 526.58 g/mol. Its IUPAC name is (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 99574374
• Molecular Formula: C26H38O11
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@@]1(O)C[C@H](OC(C)=O)C[C@@H]2O)[C@]1(O)CC[C@H](C(=O)O)[C@@]1(C)C[C@H]3OC(C)=O
• InChI: InChI=1S/C26H38O11/c1-13(27)35-12-25-20(30)9-16(36-14(2)28)10-24(25,33)7-5-17-21(25)19(37-15(3)29)11-23(4)18(22(31)32)6-8-26(17,23)34/h16-21,30,33-34H,5-12H2,1-4H3,(H,31,32)/t16-,17-,18-,19-,20+,21-,23-,24-,25-,26-/m1/s1
• InChIKey: CJDFPZGOVNBJAK-GDTKMDROSA-N
• XLogP: 0.95
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 99574374) is (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@@]1(O)C[C@H](OC(C)=O)C[C@@H]2O)[C@]1(O)CC[C@H](C(=O)O)[C@@]1(C)C[C@H]3OC(C)=O.

What is the InChIKey of (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is CJDFPZGOVNBJAK-GDTKMDROSA-N. The full InChI is InChI=1S/C26H38O11/c1-13(27)35-12-25-20(30)9-16(36-14(2)28)10-24(25,33)7-5-17-21(25)19(37-15(3)29)11-23(4)18(22(31)32)6-8-26(17,23)34/h16-21,30,33-34H,5-12H2,1-4H3,(H,31,32)/t16-,17-,18-,19-,20+,21-,23-,24-,25-,26-/m1/s1.

What are the key properties of (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?

(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 526.58 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 99574374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).