(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C26H28F2O6S — CID 90766406

About (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 90766406) has the molecular formula C26H28F2O6S and a molecular weight of 506.57 g/mol. Its IUPAC name is (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 90766406
• Molecular Formula: C26H28F2O6S
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.16
• IUPAC Name: (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(OC(=O)c1ccco1)C(=O)S
• InChI: InChI=1S/C26H28F2O6S/c1-13-9-15-16-11-18(27)17-10-14(29)6-7-23(17,2)25(16,28)20(30)12-24(15,3)26(13,22(32)35)34-21(31)19-5-4-8-33-19/h4-8,10,13,15-16,18,20,30H,9,11-12H2,1-3H3,(H,32,35)/t13?,15?,16?,18?,20?,23-,24-,25?,26?/m0/s1
• InChIKey: CDZNLVUCJXQAPI-VXACUTPRSA-N
• XLogP: 4.20
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 90766406) is (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(OC(=O)c1ccco1)C(=O)S.

What is the InChIKey of (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is CDZNLVUCJXQAPI-VXACUTPRSA-N. The full InChI is InChI=1S/C26H28F2O6S/c1-13-9-15-16-11-18(27)17-10-14(29)6-7-23(17,2)25(16,28)20(30)12-24(15,3)26(13,22(32)35)34-21(31)19-5-4-8-33-19/h4-8,10,13,15-16,18,20,30H,9,11-12H2,1-3H3,(H,32,35)/t13?,15?,16?,18?,20?,23-,24-,25?,26?/m0/s1.

What are the key properties of (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 506.57 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 90766406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).