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

C30H46O9 — CID 163034962

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

[17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 163034962) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 163034962
• Molecular Formula: C30H46O9
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.31
• IUPAC Name: [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: COC1CC(OC2CCC3(C)C(=CCC4C3CC(OC(C)=O)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1O
• InChI: InChI=1S/C30H46O9/c1-16-26(33)23(36-6)15-25(37-16)39-20-9-10-27(4)19(13-20)7-8-21-22(27)14-24(38-18(3)32)28(5)29(34,17(2)31)11-12-30(21,28)35/h7,16,20-26,33-35H,8-15H2,1-6H3
• InChIKey: YNKWWTBUHYWDQK-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 163034962) is [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

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

The canonical SMILES for [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is COC1CC(OC2CCC3(C)C(=CCC4C3CC(OC(C)=O)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1O.

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

The InChIKey is YNKWWTBUHYWDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O9/c1-16-26(33)23(36-6)15-25(37-16)39-20-9-10-27(4)19(13-20)7-8-21-22(27)14-24(38-18(3)32)28(5)29(34,17(2)31)11-12-30(21,28)35/h7,16,20-26,33-35H,8-15H2,1-6H3.

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

[17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 550.69 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 163034962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).