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

C31H52O7 — CID 163114061

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

[6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate (PubChem CID 163114061) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate.

Molecular Properties

• Compound Name: [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate
• PubChem CID: 163114061
• Molecular Formula: C31H52O7
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.37
• IUPAC Name: [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C(C)C(C)CC(C)=C1C(OO)CC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H52O7/c1-17(19(3)28(5,6)37-20(4)32)13-18(2)27-25(38-36)15-24-22-14-26(34)31(35)16-21(33)9-12-30(31,8)23(22)10-11-29(24,27)7/h17,19,21-26,33-36H,9-16H2,1-8H3
• InChIKey: UOFXQDRLLWOZKL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate (CID 163114061) is [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate.

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

The canonical SMILES for [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate is CC(=O)OC(C)(C)C(C)C(C)CC(C)=C1C(OO)CC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C.

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

The InChIKey is UOFXQDRLLWOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O7/c1-17(19(3)28(5,6)37-20(4)32)13-18(2)27-25(38-36)15-24-22-14-26(34)31(35)16-21(33)9-12-30(31,8)23(22)10-11-29(24,27)7/h17,19,21-26,33-36H,9-16H2,1-8H3.

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

[6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate has a molecular weight of 536.75 g/mol, XLogP of 5.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate is sourced from PubChem (CID 163114061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).