[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

C32H44O8 — CID 162939991

About [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate (PubChem CID 162939991) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
• PubChem CID: 162939991
• Molecular Formula: C32H44O8
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.30
• IUPAC Name: [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21+,22+,25+,29-,30+,31-,32-/m0/s1
• InChIKey: NDYMQXYDSVBNLL-ZZEYXSMWSA-N
• XLogP: 4.19
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

The IUPAC name of [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate (CID 162939991) is [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate.

What is the SMILES notation for [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

The canonical SMILES for [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate is CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

The InChIKey is NDYMQXYDSVBNLL-ZZEYXSMWSA-N. The full InChI is InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21+,22+,25+,29-,30+,31-,32-/m0/s1.

What are the key properties of [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate has a molecular weight of 556.70 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate is sourced from PubChem (CID 162939991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).