(17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate

C28H42O8 — CID 537383

About (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate

(17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate (PubChem CID 537383) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate.

Molecular Properties

• Compound Name: (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate
• PubChem CID: 537383
• Molecular Formula: C28H42O8
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.29
• IUPAC Name: (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate
• SMILES: CC(=O)OC1C2C(CC=C3CC(O)CCC32C)C2(O)CCC(C(C)=O)C2(C)C1OC(=O)C(O)C(C)C
• InChI: InChI=1S/C28H42O8/c1-14(2)22(32)25(33)36-24-23(35-16(4)30)21-20(8-7-17-13-18(31)9-11-26(17,21)5)28(34)12-10-19(15(3)29)27(24,28)6/h7,14,18-24,31-32,34H,8-13H2,1-6H3
• InChIKey: LNIFOMHODGLYPH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate?

The IUPAC name of (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate (CID 537383) is (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate.

What is the SMILES notation for (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate?

The canonical SMILES for (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate is CC(=O)OC1C2C(CC=C3CC(O)CCC32C)C2(O)CCC(C(C)=O)C2(C)C1OC(=O)C(O)C(C)C.

What is the InChIKey of (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate?

The InChIKey is LNIFOMHODGLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-14(2)22(32)25(33)36-24-23(35-16(4)30)21-20(8-7-17-13-18(31)9-11-26(17,21)5)28(34)12-10-19(15(3)29)27(24,28)6/h7,14,18-24,31-32,34H,8-13H2,1-6H3.

What are the key properties of (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate?

(17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate has a molecular weight of 506.64 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 537383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).