1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C35H50O9 — CID 11479051

About 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 11479051) has the molecular formula C35H50O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 11479051
• Molecular Formula: C35H50O9
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.35
• IUPAC Name: 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COc1ccc(OC)c(C2CC3C4CC=C5CC(OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)CCC5(C)C4CCC3(C)C2C(C)=O)c1
• InChI: InChI=1S/C35H50O9/c1-18(37)29-24(23-15-20(41-4)7-9-27(23)42-5)16-26-22-8-6-19-14-21(10-12-34(19,2)25(22)11-13-35(26,29)3)43-33-32(40)31(39)30(38)28(17-36)44-33/h6-7,9,15,21-22,24-26,28-33,36,38-40H,8,10-14,16-17H2,1-5H3/t21?,22?,24?,25?,26?,28-,29?,30-,31+,32+,33?,34?,35?/m1/s1
• InChIKey: ZQMSHEAZNVIKKG-CIVHSPKVSA-N
• XLogP: 3.75
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
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 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 11479051) is 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COc1ccc(OC)c(C2CC3C4CC=C5CC(OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)CCC5(C)C4CCC3(C)C2C(C)=O)c1.

What is the InChIKey of 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is ZQMSHEAZNVIKKG-CIVHSPKVSA-N. The full InChI is InChI=1S/C35H50O9/c1-18(37)29-24(23-15-20(41-4)7-9-27(23)42-5)16-26-22-8-6-19-14-21(10-12-34(19,2)25(22)11-13-35(26,29)3)43-33-32(40)31(39)30(38)28(17-36)44-33/h6-7,9,15,21-22,24-26,28-33,36,38-40H,8,10-14,16-17H2,1-5H3/t21?,22?,24?,25?,26?,28-,29?,30-,31+,32+,33?,34?,35?/m1/s1.

What are the key properties of 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 614.78 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[16-(2,5-dimethoxyphenyl)-10,13-dimethyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 11479051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).