[(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

C30H40O8 — CID 137490811

About [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

[(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 137490811) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• PubChem CID: 137490811
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)C(C)(O)[C@H]1CC(C)=C(C)C(=O)O1
• InChI: InChI=1S/C30H40O8/c1-17-15-24(38-25(33)18(17)2)27(5,34)30(36)14-13-29(35)22-10-9-20-7-6-8-23(32)26(20,4)21(22)11-12-28(29,30)16-37-19(3)31/h6-7,9,21-22,24,34-36H,8,10-16H2,1-5H3/t21-,22+,24+,26-,27?,28+,29+,30+/m0/s1
• InChIKey: BFDSCBNQKZOCJH-FOTFSCDTSA-N
• XLogP: 3.09
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?

The IUPAC name of [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 137490811) is [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

What is the SMILES notation for [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?

The canonical SMILES for [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)C(C)(O)[C@H]1CC(C)=C(C)C(=O)O1.

What is the InChIKey of [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?

The InChIKey is BFDSCBNQKZOCJH-FOTFSCDTSA-N. The full InChI is InChI=1S/C30H40O8/c1-17-15-24(38-25(33)18(17)2)27(5,34)30(36)14-13-29(35)22-10-9-20-7-6-8-23(32)26(20,4)21(22)11-12-28(29,30)16-37-19(3)31/h6-7,9,21-22,24,34-36H,8,10-16H2,1-5H3/t21-,22+,24+,26-,27?,28+,29+,30+/m0/s1.

What are the key properties of [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?

[(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 528.64 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 137490811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).