(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C23H32O3S — CID 142778436

About (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 142778436) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 142778436
• Molecular Formula: C23H32O3S
• Molecular Weight: 388.57 g/mol
• Exact Mass: 388.21
• IUPAC Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CCC(=O)OC1(C(=O)S)CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C23H32O3S/c1-4-19(24)26-23(20(25)27)14-11-18-16-9-8-15-7-5-6-12-21(15,2)17(16)10-13-22(18,23)3/h6-7,12,16-18H,4-5,8-11,13-14H2,1-3H3,(H,25,27)/t16-,17+,18+,21+,22+,23?/m1/s1
• InChIKey: TXSIDKABQLXCED-GLQGKLMTSA-N
• XLogP: 5.26
• TPSA: 43.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 142778436) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CCC(=O)OC1(C(=O)S)CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is TXSIDKABQLXCED-GLQGKLMTSA-N. The full InChI is InChI=1S/C23H32O3S/c1-4-19(24)26-23(20(25)27)14-11-18-16-9-8-15-7-5-6-12-21(15,2)17(16)10-13-22(18,23)3/h6-7,12,16-18H,4-5,8-11,13-14H2,1-3H3,(H,25,27)/t16-,17+,18+,21+,22+,23?/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 388.57 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 142778436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).