17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H48O3 — CID 76534099

About 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 76534099) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 76534099
• Molecular Formula: C29H48O3
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36
• IUPAC Name: 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C1C(O)CCC2(C)C1CC=C1C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC12OO
• InChI: InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-13-17-29(32-31)25-11-10-23-21(5)26(30)14-15-27(23,6)24(25)12-16-28(22,29)7/h11,18-20,22-24,26,30-31H,5,8-10,12-17H2,1-4,6-7H3
• InChIKey: XFGFTHAGNDOXJI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 76534099) is 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C1C(O)CCC2(C)C1CC=C1C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC12OO.

What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is XFGFTHAGNDOXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-13-17-29(32-31)25-11-10-23-21(5)26(30)14-15-27(23,6)24(25)12-16-28(22,29)7/h11,18-20,22-24,26,30-31H,5,8-10,12-17H2,1-4,6-7H3.

What are the key properties of 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 444.70 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 76534099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).