S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate

C30H32ClF2NO4S — CID 129233450

About S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate

S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 129233450) has the molecular formula C30H32ClF2NO4S and a molecular weight of 576.11 g/mol. Its IUPAC name is S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

• Compound Name: S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
• PubChem CID: 129233450
• Molecular Formula: C30H32ClF2NO4S
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.17
• IUPAC Name: S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
• SMILES: C#CCSC(=O)[C@H]1[C@H](CN(O)c2ccc(Cl)cc2)CC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C30H32ClF2NO4S/c1-4-11-39-27(37)26-17(16-34(38)19-7-5-18(31)6-8-19)12-21-22-14-24(32)23-13-20(35)9-10-29(23,3)30(22,33)25(36)15-28(21,26)2/h1,5-10,13,17,21-22,24-26,36,38H,11-12,14-16H2,2-3H3/t17-,21?,22-,24-,25-,26+,28-,29-,30-/m0/s1
• InChIKey: CUZOIQUYINCMEA-LUFNHRJDSA-N
• XLogP: 5.59
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The IUPAC name of S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (CID 129233450) is S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

What is the SMILES notation for S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The canonical SMILES for S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is C#CCSC(=O)[C@H]1[C@H](CN(O)c2ccc(Cl)cc2)CC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The InChIKey is CUZOIQUYINCMEA-LUFNHRJDSA-N. The full InChI is InChI=1S/C30H32ClF2NO4S/c1-4-11-39-27(37)26-17(16-34(38)19-7-5-18(31)6-8-19)12-21-22-14-24(32)23-13-20(35)9-10-29(23,3)30(22,33)25(36)15-28(21,26)2/h1,5-10,13,17,21-22,24-26,36,38H,11-12,14-16H2,2-3H3/t17-,21?,22-,24-,25-,26+,28-,29-,30-/m0/s1.

What are the key properties of S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 576.11 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 129233450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).