5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C38H60O11 — CID 22210215

About 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 22210215) has the molecular formula C38H60O11 and a molecular weight of 692.89 g/mol. Its IUPAC name is 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 22210215
• Molecular Formula: C38H60O11
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.41
• IUPAC Name: 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: CC(=O)OC1C(OC(=O)CC(C)(O)CC(=O)O)C[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C2CCC(C(C)(C)O)OC2O)[C@@]1(C)C(O)C3
• InChI: InChI=1S/C38H60O11/c1-20(39)47-31-25(48-30(43)19-35(6,46)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28(34(4,5)45)49-32(21)44)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44-46H,10-19H2,1-9H3,(H,41,42)/t21?,22?,25?,26?,27?,28?,31?,32?,35?,36-,37+,38+/m1/s1
• InChIKey: CBOCHURFHBDQGB-HOXSZHALSA-N
• XLogP: 4.66
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 22210215) is 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is CC(=O)OC1C(OC(=O)CC(C)(O)CC(=O)O)C[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C2CCC(C(C)(C)O)OC2O)[C@@]1(C)C(O)C3.

What is the InChIKey of 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is CBOCHURFHBDQGB-HOXSZHALSA-N. The full InChI is InChI=1S/C38H60O11/c1-20(39)47-31-25(48-30(43)19-35(6,46)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28(34(4,5)45)49-32(21)44)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44-46H,10-19H2,1-9H3,(H,41,42)/t21?,22?,25?,26?,27?,28?,31?,32?,35?,36-,37+,38+/m1/s1.

What are the key properties of 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 692.89 g/mol, XLogP of 4.66, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 22210215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).