S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate

C30H40FNO3S — CID 144750021

About S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate

S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 144750021) has the molecular formula C30H40FNO3S and a molecular weight of 513.72 g/mol. Its IUPAC name is S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

• Compound Name: S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate
• PubChem CID: 144750021
• Molecular Formula: C30H40FNO3S
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.27
• IUPAC Name: S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate
• SMILES: C=C(CC(C)(C)F)OC#CCSC(=O)C1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(N)CC21C
• InChI: InChI=1S/C30H40FNO3S/c1-18-14-23-22-9-8-20-15-21(33)10-11-29(20,5)26(22)24(32)17-30(23,6)25(18)27(34)36-13-7-12-35-19(2)16-28(3,4)31/h10-11,15,18,22-26H,2,8-9,13-14,16-17,32H2,1,3-6H3/t18-,22?,23?,24?,25?,26?,29?,30?/m1/s1
• InChIKey: HXLYAMGVNLEHGG-ISHXCPQCSA-N
• XLogP: 5.98
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate?

The IUPAC name of S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate (CID 144750021) is S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate.

What is the SMILES notation for S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate?

The canonical SMILES for S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate is C=C(CC(C)(C)F)OC#CCSC(=O)C1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(N)CC21C.

What is the InChIKey of S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate?

The InChIKey is HXLYAMGVNLEHGG-ISHXCPQCSA-N. The full InChI is InChI=1S/C30H40FNO3S/c1-18-14-23-22-9-8-20-15-21(33)10-11-29(20,5)26(22)24(32)17-30(23,6)25(18)27(34)36-13-7-12-35-19(2)16-28(3,4)31/h10-11,15,18,22-26H,2,8-9,13-14,16-17,32H2,1,3-6H3/t18-,22?,23?,24?,25?,26?,29?,30?/m1/s1.

What are the key properties of S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate?

S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 513.72 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-(4-fluoro-4-methylpent-1-en-2-yl)oxyprop-2-ynyl] (16R)-11-amino-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 144750021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).