17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

C32H54O10 — CID 73128566

About 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 73128566) has the molecular formula C32H54O10 and a molecular weight of 598.77 g/mol. Its IUPAC name is 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

Molecular Properties

• Compound Name: 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• PubChem CID: 73128566
• Molecular Formula: C32H54O10
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.37
• IUPAC Name: 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES: CC(CO)CCCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)C=C3C(O)CC12O
• InChI: InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h12,16-18,20-29,33-40H,5-11,13-15H2,1-4H3
• InChIKey: ZRYSASIWKHAITO-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The IUPAC name of 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 73128566) is 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

What is the SMILES notation for 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The canonical SMILES for 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is CC(CO)CCCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)C=C3C(O)CC12O.

What is the InChIKey of 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The InChIKey is ZRYSASIWKHAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h12,16-18,20-29,33-40H,5-11,13-15H2,1-4H3.

What are the key properties of 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol has a molecular weight of 598.77 g/mol, XLogP of 0.85, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is sourced from PubChem (CID 73128566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).