2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid

C33H44O8 — CID 162992889

About 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid

2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid (PubChem CID 162992889) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
• PubChem CID: 162992889
• Molecular Formula: C33H44O8
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
• SMILES: CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(=O)C(OC(C)=O)C32C)C1=C(CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(37)29(41-20(5)35)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27,29H,9,11-13,16H2,1-8H3,(H,38,39)
• InChIKey: AWYSBHUMEXWCCK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
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 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

The IUPAC name of 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid (CID 162992889) is 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid.

What is the SMILES notation for 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

The canonical SMILES for 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid is CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(=O)C(OC(C)=O)C32C)C1=C(CCC=C(C)C)C(=O)O.

What is the InChIKey of 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

The InChIKey is AWYSBHUMEXWCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(37)29(41-20(5)35)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27,29H,9,11-13,16H2,1-8H3,(H,38,39).

What are the key properties of 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid has a molecular weight of 568.71 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid is sourced from PubChem (CID 162992889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).