methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate

C27H32F2N2O3S — CID 86623681

IUPACmethyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCC(=O)Nc4ncc(C)s4)CC(F)(F)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C27H32F2N2O3S/c1-15-14-30-25(35-15)31-22(32)9-6-18-13-27(28,29)26(2)11-10-20-19-7-5-17(24(33)34-3)12-16(19)4-8-21(20)23(18)26/h5,7,12,14,18,20-21,23H,4,6,8-11,13H2,1-3H3,(H,30,31,32)/t18-,20-,21-,23+,26+/m1/s1
InChIKeySJUNCDDUBSNXFU-PPJYUQIUSA-N
MW502.63 g/mol
LogP6.37
Rot. Bonds5

About methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate

methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 86623681) has the molecular formula C27H32F2N2O3S and a molecular weight of 502.63 g/mol. Its IUPAC name is methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
PubChem CID86623681
Molecular FormulaC27H32F2N2O3S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC Namemethyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCC(=O)Nc4ncc(C)s4)CC(F)(F)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C27H32F2N2O3S/c1-15-14-30-25(35-15)31-22(32)9-6-18-13-27(28,29)26(2)11-10-20-19-7-5-17(24(33)34-3)12-16(19)4-8-21(20)23(18)26/h5,7,12,14,18,20-21,23H,4,6,8-11,13H2,1-3H3,(H,30,31,32)/t18-,20-,21-,23+,26+/m1/s1
InChIKeySJUNCDDUBSNXFU-PPJYUQIUSA-N
XLogP6.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate (CID 86623681) is methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate is COC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCC(=O)Nc4ncc(C)s4)CC(F)(F)[C@@]3(C)CC[C@H]21.
What is the InChIKey of methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is SJUNCDDUBSNXFU-PPJYUQIUSA-N. The full InChI is InChI=1S/C27H32F2N2O3S/c1-15-14-30-25(35-15)31-22(32)9-6-18-13-27(28,29)26(2)11-10-20-19-7-5-17(24(33)34-3)12-16(19)4-8-21(20)23(18)26/h5,7,12,14,18,20-21,23H,4,6,8-11,13H2,1-3H3,(H,30,31,32)/t18-,20-,21-,23+,26+/m1/s1.
What are the key properties of methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 86623681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).