[3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

C31H52O6 — CID 162870950

About [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

[3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 162870950) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

• Compound Name: [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• PubChem CID: 162870950
• Molecular Formula: C31H52O6
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.38
• IUPAC Name: [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• SMILES: CC(=O)OC1CC2(C)C(=C(C)CC(C)C(C)C(C)C)C(O)CC2C2CC(O)C3(O)CC(O)CCC3(C)C12
• InChI: InChI=1S/C31H52O6/c1-16(2)19(5)17(3)11-18(4)27-24(34)13-23-22-12-26(35)31(36)14-21(33)9-10-30(31,8)28(22)25(37-20(6)32)15-29(23,27)7/h16-17,19,21-26,28,33-36H,9-15H2,1-8H3
• InChIKey: DUEKIALBULZRSH-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The IUPAC name of [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (CID 162870950) is [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

What is the SMILES notation for [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The canonical SMILES for [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)OC1CC2(C)C(=C(C)CC(C)C(C)C(C)C)C(O)CC2C2CC(O)C3(O)CC(O)CCC3(C)C12.

What is the InChIKey of [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The InChIKey is DUEKIALBULZRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6/c1-16(2)19(5)17(3)11-18(4)27-24(34)13-23-22-12-26(35)31(36)14-21(33)9-10-30(31,8)28(22)25(37-20(6)32)15-29(23,27)7/h16-17,19,21-26,28,33-36H,9-15H2,1-8H3.

What are the key properties of [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

[3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 520.75 g/mol, XLogP of 4.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 162870950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).