7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol

C31H50O5 — CID 163058797

About 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol

7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol (PubChem CID 163058797) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol.

Molecular Properties

• Compound Name: 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol
• PubChem CID: 163058797
• Molecular Formula: C31H50O5
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.37
• IUPAC Name: 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol
• SMILES: CC(CCC(O)=C(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CC(O)C4(C)C3=CCC12C
• InChI: InChI=1S/C31H50O5/c1-18(9-11-22(32)26(35)28(4,5)36)19-13-15-30(7)20-10-12-23-27(2,3)24(33)17-25(34)31(23,8)21(20)14-16-29(19,30)6/h10,14,18-19,23-25,32-36H,9,11-13,15-17H2,1-8H3
• InChIKey: IUEVPODCPYPYFM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol?

The IUPAC name of 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol (CID 163058797) is 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol.

What is the SMILES notation for 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol?

The canonical SMILES for 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol is CC(CCC(O)=C(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CC(O)C4(C)C3=CCC12C.

What is the InChIKey of 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol?

The InChIKey is IUEVPODCPYPYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O5/c1-18(9-11-22(32)26(35)28(4,5)36)19-13-15-30(7)20-10-12-23-27(2,3)24(33)17-25(34)31(23,8)21(20)14-16-29(19,30)6/h10,14,18-19,23-25,32-36H,9,11-13,15-17H2,1-8H3.

What are the key properties of 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol?

7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol has a molecular weight of 502.74 g/mol, XLogP of 6.36, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyloct-3-ene-2,3,4-triol is sourced from PubChem (CID 163058797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).