[(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate

C32H48O9 — CID 25157278

About [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate

[(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate (PubChem CID 25157278) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
• PubChem CID: 25157278
• Molecular Formula: C32H48O9
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.33
• IUPAC Name: [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@@H](O)[C@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)O)[C@@]2(C)CC(=O)[C@@]3(C)[C@@H]4C[C@H](O)[C@@H](O)C(C)(C)C4=CC[C@H]3[C@]12C
• InChI: InChI=1S/C32H48O9/c1-16(33)41-26-23(37)24(32(9,40)21(35)12-13-27(2,3)39)29(6)15-22(36)30(7)18-14-19(34)25(38)28(4,5)17(18)10-11-20(30)31(26,29)8/h10,12-13,18-20,23-26,34,37-40H,11,14-15H2,1-9H3/b13-12+/t18-,19+,20-,23+,24+,25-,26+,29-,30+,31-,32+/m1/s1
• InChIKey: QRHDQMYFMVYFSV-HKTLSPNDSA-N
• XLogP: 2.26
• TPSA: 161.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate?

The IUPAC name of [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate (CID 25157278) is [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate.

What is the SMILES notation for [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate?

The canonical SMILES for [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)O)[C@@]2(C)CC(=O)[C@@]3(C)[C@@H]4C[C@H](O)[C@@H](O)C(C)(C)C4=CC[C@H]3[C@]12C.

What is the InChIKey of [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate?

The InChIKey is QRHDQMYFMVYFSV-HKTLSPNDSA-N. The full InChI is InChI=1S/C32H48O9/c1-16(33)41-26-23(37)24(32(9,40)21(35)12-13-27(2,3)39)29(6)15-22(36)30(7)18-14-19(34)25(38)28(4,5)17(18)10-11-20(30)31(26,29)8/h10,12-13,18-20,23-26,34,37-40H,11,14-15H2,1-9H3/b13-12+/t18-,19+,20-,23+,24+,25-,26+,29-,30+,31-,32+/m1/s1.

What are the key properties of [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate?

[(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate has a molecular weight of 576.73 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate is sourced from PubChem (CID 25157278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).