5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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

C38H58O10 — CID 162969587

About 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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 162969587) has the molecular formula C38H58O10 and a molecular weight of 674.87 g/mol. Its IUPAC name is 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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: 162969587
• Molecular Formula: C38H58O10
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.40
• IUPAC Name: 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C2CCC4OC2OC4(C)C)C1(C)C(O)C3
• InChI: InChI=1S/C38H58O10/c1-20(39)45-31-25(46-30(43)19-35(6,44)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28-34(4,5)48-32(21)47-28)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44H,10-19H2,1-9H3,(H,41,42)
• InChIKey: KLBORFZHMCIDPM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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 162969587) is 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C2CCC4OC2OC4(C)C)C1(C)C(O)C3.

What is the InChIKey of 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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 KLBORFZHMCIDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O10/c1-20(39)45-31-25(46-30(43)19-35(6,44)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28-34(4,5)48-32(21)47-28)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44H,10-19H2,1-9H3,(H,41,42).

What are the key properties of 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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 674.87 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-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 162969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).