[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

C32H52O5 — CID 14675978

About [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 14675978) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 14675978
• Molecular Formula: C32H52O5
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.38
• IUPAC Name: [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• SMILES: C=C(CCC(C)C1CCC2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C32H52O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h17,19,22-25,27-29,34-36H,3,10-16H2,1-2,4-9H3
• InChIKey: RJEKXAIZCDVIHF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 14675978) is [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

What is the SMILES notation for [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

The canonical SMILES for [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is C=C(CCC(C)C1CCC2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

The InChIKey is RJEKXAIZCDVIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h17,19,22-25,27-29,34-36H,3,10-16H2,1-2,4-9H3.

What are the key properties of [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 516.76 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 14675978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).