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

C24H36O4S2 — CID 99574588

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

[(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 99574588) has the molecular formula C24H36O4S2 and a molecular weight of 452.68 g/mol. Its IUPAC name is [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 99574588
• Molecular Formula: C24H36O4S2
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.21
• IUPAC Name: [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CCOC(=S)S[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)CC1=O
• InChI: InChI=1S/C24H36O4S2/c1-5-27-22(29)30-20-13-24(4)15(12-19(20)26)6-7-16-17-8-9-21(28-14(2)25)23(17,3)11-10-18(16)24/h15-18,20-21H,5-13H2,1-4H3/t15-,16-,17-,18-,20+,21-,23-,24-/m0/s1
• InChIKey: GAIUIGKBBLJCQM-NKLITMRJSA-N
• XLogP: 5.56
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 99574588) is [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CCOC(=S)S[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)CC1=O.

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

The InChIKey is GAIUIGKBBLJCQM-NKLITMRJSA-N. The full InChI is InChI=1S/C24H36O4S2/c1-5-27-22(29)30-20-13-24(4)15(12-19(20)26)6-7-16-17-8-9-21(28-14(2)25)23(17,3)11-10-18(16)24/h15-18,20-21H,5-13H2,1-4H3/t15-,16-,17-,18-,20+,21-,23-,24-/m0/s1.

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

[(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 452.68 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 99574588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).