[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate

C36H52F5NO3S — CID 54744028

IUPAC[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)C1C2CC[C@@]2(C)C1C[C@@H](O)C21CC1
InChIInChI=1S/C36H52F5NO3S/c1-24(43)45-27-10-11-28-26(22-27)21-25(32-29(28)12-14-33(2)30(32)23-31(44)34(33)15-16-34)9-5-4-6-17-42(3)18-8-20-46-19-7-13-35(37,38)36(39,40)41/h10-11,22,25,29-32,44H,4-9,12-21,23H2,1-3H3/t25?,29?,30?,31-,32?,33+/m1/s1
InChIKeyZPVBDSLBQDSDDN-YWJFVDSVSA-N
MW673.87 g/mol
LogP9.04
Rot. Bonds15

About [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate

[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate (PubChem CID 54744028) has the molecular formula C36H52F5NO3S and a molecular weight of 673.87 g/mol. Its IUPAC name is [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate.

Molecular Properties

Compound Name[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate
PubChem CID54744028
Molecular FormulaC36H52F5NO3S
Molecular Weight673.87 g/mol
Exact Mass673.36
IUPAC Name[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)C1C2CC[C@@]2(C)C1C[C@@H](O)C21CC1
InChIInChI=1S/C36H52F5NO3S/c1-24(43)45-27-10-11-28-26(22-27)21-25(32-29(28)12-14-33(2)30(32)23-31(44)34(33)15-16-34)9-5-4-6-17-42(3)18-8-20-46-19-7-13-35(37,38)36(39,40)41/h10-11,22,25,29-32,44H,4-9,12-21,23H2,1-3H3/t25?,29?,30?,31-,32?,33+/m1/s1
InChIKeyZPVBDSLBQDSDDN-YWJFVDSVSA-N
XLogP9.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate with MolForge

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Related Compounds

[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate
CID 11262601
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 123632704
[(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate
CID 143088994
[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 168918151
(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22941810
(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol
CID 58899399
(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol
CID 58899391
(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15838153
2-[[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 166708489
(1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol
CID 57147993
N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
CID 42615379
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 20683882

Frequently Asked Questions

What is the IUPAC name of [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate?
The IUPAC name of [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate (CID 54744028) is [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate.
What is the SMILES notation for [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate?
The canonical SMILES for [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CC(CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)C1C2CC[C@@]2(C)C1C[C@@H](O)C21CC1.
What is the InChIKey of [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate?
The InChIKey is ZPVBDSLBQDSDDN-YWJFVDSVSA-N. The full InChI is InChI=1S/C36H52F5NO3S/c1-24(43)45-27-10-11-28-26(22-27)21-25(32-29(28)12-14-33(2)30(32)23-31(44)34(33)15-16-34)9-5-4-6-17-42(3)18-8-20-46-19-7-13-35(37,38)36(39,40)41/h10-11,22,25,29-32,44H,4-9,12-21,23H2,1-3H3/t25?,29?,30?,31-,32?,33+/m1/s1.
What are the key properties of [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate?
[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate has a molecular weight of 673.87 g/mol, XLogP of 9.04, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate is sourced from PubChem (CID 54744028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).