17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol

C30H52O6 — CID 163010212

About 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol

17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol (PubChem CID 163010212) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol.

Molecular Properties

• Compound Name: 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol
• PubChem CID: 163010212
• Molecular Formula: C30H52O6
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.38
• IUPAC Name: 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol
• SMILES: CC(C)(C=CCC(C)(O)C1CCC2(C)C1C(O)C(O)C1C3(C)CCC(O)C(C)(C)C3CCC12C)OO
• InChI: InChI=1S/C30H52O6/c1-25(2,36-35)13-9-14-30(8,34)18-10-16-28(6)21(18)22(32)23(33)24-27(5)15-12-20(31)26(3,4)19(27)11-17-29(24,28)7/h9,13,18-24,31-35H,10-12,14-17H2,1-8H3
• InChIKey: PIBYHSHUZIRXDG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol?

The IUPAC name of 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol (CID 163010212) is 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol.

What is the SMILES notation for 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol?

The canonical SMILES for 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol is CC(C)(C=CCC(C)(O)C1CCC2(C)C1C(O)C(O)C1C3(C)CCC(O)C(C)(C)C3CCC12C)OO.

What is the InChIKey of 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol?

The InChIKey is PIBYHSHUZIRXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O6/c1-25(2,36-35)13-9-14-30(8,34)18-10-16-28(6)21(18)22(32)23(33)24-27(5)15-12-20(31)26(3,4)19(27)11-17-29(24,28)7/h9,13,18-24,31-35H,10-12,14-17H2,1-8H3.

What are the key properties of 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol?

17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol has a molecular weight of 508.74 g/mol, XLogP of 4.94, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol is sourced from PubChem (CID 163010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).