3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol

C34H58O11 — CID 14159796

About 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol

3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol (PubChem CID 14159796) has the molecular formula C34H58O11 and a molecular weight of 642.83 g/mol. Its IUPAC name is 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol.

Molecular Properties

• Compound Name: 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol
• PubChem CID: 14159796
• Molecular Formula: C34H58O11
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.40
• IUPAC Name: 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol
• SMILES: C=C(CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4OC)C(O)C3C(O)CC12O)C(C)CO
• InChI: InChI=1S/C34H58O11/c1-16(18(3)14-35)7-8-17(2)23-27(40)28(41)30-33(23,5)12-10-22-32(4)11-9-21(26(39)24(32)19(36)13-34(22,30)42)45-31-29(43-6)25(38)20(37)15-44-31/h17-31,35-42H,1,7-15H2,2-6H3
• InChIKey: NPTLRKRGQBZTCG-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol?

The IUPAC name of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol (CID 14159796) is 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol.

What is the SMILES notation for 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol?

The canonical SMILES for 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol is C=C(CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4OC)C(O)C3C(O)CC12O)C(C)CO.

What is the InChIKey of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol?

The InChIKey is NPTLRKRGQBZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O11/c1-16(18(3)14-35)7-8-17(2)23-27(40)28(41)30-33(23,5)12-10-22-32(4)11-9-21(26(39)24(32)19(36)13-34(22,30)42)45-31-29(43-6)25(38)20(37)15-44-31/h17-31,35-42H,1,7-15H2,2-6H3.

What are the key properties of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol?

3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol has a molecular weight of 642.83 g/mol, XLogP of 0.72, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol is sourced from PubChem (CID 14159796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).