[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

C50H75FN2O8S — CID 167055547

IUPAC[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCCCCCC[C@](C)(O)[C@H]1CCC2C3C[C@H](OC(=O)C[C@H](O)C[C@H](O)/C=C/c4c(C(C)C)cc(N(C)S(C)(=O)=O)nc4-c4ccc(F)cc4)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C50H75FN2O8S/c1-9-10-11-12-23-50(6,58)44-20-19-40-39-29-43(42-27-35(55)21-24-48(42,4)41(39)22-25-49(40,44)5)61-46(57)28-36(56)26-34(54)17-18-37-38(31(2)3)30-45(53(7)62(8,59)60)52-47(37)32-13-15-33(51)16-14-32/h13-18,30-31,34-36,39-44,54-56,58H,9-12,19-29H2,1-8H3/b18-17+/t34-,35+,36-,39?,40?,41?,42-,43+,44+,48-,49+,50+/m1/s1
InChIKeyLKXROLXFATYZRQ-QISBAYHFSA-N
MW883.22 g/mol
LogP9.19
Rot. Bonds17

About [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 167055547) has the molecular formula C50H75FN2O8S and a molecular weight of 883.22 g/mol. Its IUPAC name is [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
PubChem CID167055547
Molecular FormulaC50H75FN2O8S
Molecular Weight883.22 g/mol
Exact Mass882.52
IUPAC Name[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCCCCCC[C@](C)(O)[C@H]1CCC2C3C[C@H](OC(=O)C[C@H](O)C[C@H](O)/C=C/c4c(C(C)C)cc(N(C)S(C)(=O)=O)nc4-c4ccc(F)cc4)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C50H75FN2O8S/c1-9-10-11-12-23-50(6,58)44-20-19-40-39-29-43(42-27-35(55)21-24-48(42,4)41(39)22-25-49(40,44)5)61-46(57)28-36(56)26-34(54)17-18-37-38(31(2)3)30-45(53(7)62(8,59)60)52-47(37)32-13-15-33(51)16-14-32/h13-18,30-31,34-36,39-44,54-56,58H,9-12,19-29H2,1-8H3/b18-17+/t34-,35+,36-,39?,40?,41?,42-,43+,44+,48-,49+,50+/m1/s1
InChIKeyLKXROLXFATYZRQ-QISBAYHFSA-N
XLogP9.19
TPSA157.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.22
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate
CID 140930200
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] butanedioate
CID 126493327
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217
[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid
CID 160662236
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 58890795
CID 24783646
CID 24783646
(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 172676476
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
CID 173084502
calcium;tert-butylazanium;tris((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);methyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 159411605
acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112
2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 89172981

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (CID 167055547) is [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is CCCCCC[C@](C)(O)[C@H]1CCC2C3C[C@H](OC(=O)C[C@H](O)C[C@H](O)/C=C/c4c(C(C)C)cc(N(C)S(C)(=O)=O)nc4-c4ccc(F)cc4)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is LKXROLXFATYZRQ-QISBAYHFSA-N. The full InChI is InChI=1S/C50H75FN2O8S/c1-9-10-11-12-23-50(6,58)44-20-19-40-39-29-43(42-27-35(55)21-24-48(42,4)41(39)22-25-49(40,44)5)61-46(57)28-36(56)26-34(54)17-18-37-38(31(2)3)30-45(53(7)62(8,59)60)52-47(37)32-13-15-33(51)16-14-32/h13-18,30-31,34-36,39-44,54-56,58H,9-12,19-29H2,1-8H3/b18-17+/t34-,35+,36-,39?,40?,41?,42-,43+,44+,48-,49+,50+/m1/s1.
What are the key properties of [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 883.22 g/mol, XLogP of 9.19, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] (E,3R,5S)-7-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-4-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 167055547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).