[2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

C28H40O5S — CID 87773398

About [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

[2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate (PubChem CID 87773398) has the molecular formula C28H40O5S and a molecular weight of 488.69 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
• PubChem CID: 87773398
• Molecular Formula: C28H40O5S
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.26
• IUPAC Name: [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
• SMILES: CCCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(SC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H40O5S/c1-5-6-7-26(32)33-16-24(31)22-11-10-20-19-9-8-18-14-23(30)25(34-17(2)29)15-28(18,4)21(19)12-13-27(20,22)3/h14,19-22,25H,5-13,15-16H2,1-4H3/t19-,20-,21-,22+,25?,27-,28-/m0/s1
• InChIKey: MBFYHCAILNIPMQ-FGDPULKMSA-N
• XLogP: 5.70
• TPSA: 77.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate (CID 87773398) is [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate.

What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(SC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

The InChIKey is MBFYHCAILNIPMQ-FGDPULKMSA-N. The full InChI is InChI=1S/C28H40O5S/c1-5-6-7-26(32)33-16-24(31)22-11-10-20-19-9-8-18-14-23(30)25(34-17(2)29)15-28(18,4)21(19)12-13-27(20,22)3/h14,19-22,25H,5-13,15-16H2,1-4H3/t19-,20-,21-,22+,25?,27-,28-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

[2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate has a molecular weight of 488.69 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate is sourced from PubChem (CID 87773398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).