5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

C34H50O8 — CID 163017608

About 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (PubChem CID 163017608) has the molecular formula C34H50O8 and a molecular weight of 586.77 g/mol. Its IUPAC name is 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
• PubChem CID: 163017608
• Molecular Formula: C34H50O8
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.35
• IUPAC Name: 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
• SMILES: CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)C(CC=C(C)C(=O)O)OC(C)=O)C1(C)CC2
• InChI: InChI=1S/C34H50O8/c1-18(30(39)40)10-11-24(41-20(3)35)19(2)23-16-28(38)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(37)31(5,6)26(32)17-25(29)42-21(4)36/h10,19,23-26,28,38H,11-17H2,1-9H3,(H,39,40)
• InChIKey: OVJVNUDIDQCECL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The IUPAC name of 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (CID 163017608) is 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

What is the SMILES notation for 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The canonical SMILES for 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)C(CC=C(C)C(=O)O)OC(C)=O)C1(C)CC2.

What is the InChIKey of 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The InChIKey is OVJVNUDIDQCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O8/c1-18(30(39)40)10-11-24(41-20(3)35)19(2)23-16-28(38)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(37)31(5,6)26(32)17-25(29)42-21(4)36/h10,19,23-26,28,38H,11-17H2,1-9H3,(H,39,40).

What are the key properties of 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid has a molecular weight of 586.77 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is sourced from PubChem (CID 163017608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).