17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol

C35H58O12 — CID 162913445

About 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol

17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol (PubChem CID 162913445) has the molecular formula C35H58O12 and a molecular weight of 670.84 g/mol. Its IUPAC name is 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol.

Molecular Properties

• Compound Name: 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol
• PubChem CID: 162913445
• Molecular Formula: C35H58O12
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.39
• IUPAC Name: 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol
• SMILES: COC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5(O)C4C(O)C(O)C4(C)C(C(C)O)CCC54O)C3)CC2OC)OC(C)C1O
• InChI: InChI=1S/C35H58O12/c1-17(36)22-10-13-35(41)33(22,5)31(39)28(38)30-32(4)11-9-21(14-20(32)8-12-34(30,35)40)46-25-16-24(43-7)29(19(3)45-25)47-26-15-23(42-6)27(37)18(2)44-26/h8,17-19,21-31,36-41H,9-16H2,1-7H3
• InChIKey: SIABDLGPVODQRN-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol (CID 162913445) is 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol.

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

The canonical SMILES for 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol is COC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5(O)C4C(O)C(O)C4(C)C(C(C)O)CCC54O)C3)CC2OC)OC(C)C1O.

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

The InChIKey is SIABDLGPVODQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O12/c1-17(36)22-10-13-35(41)33(22,5)31(39)28(38)30-32(4)11-9-21(14-20(32)8-12-34(30,35)40)46-25-16-24(43-7)29(19(3)45-25)47-26-15-23(42-6)27(37)18(2)44-26/h8,17-19,21-31,36-41H,9-16H2,1-7H3.

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

17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol has a molecular weight of 670.84 g/mol, XLogP of 1.55, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol is sourced from PubChem (CID 162913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).