(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid

C95H168N2O14S — CID 158402752

IUPAC(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid
SMILESC.C.C.C.C.CC(C)O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@@H]1O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]32)C[C@@H]1O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CC[C@@H]32)C[C@@H]1O.C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=S(=O)(O)O
InChIInChI=1S/2C23H37NO2.C22H36O3.C19H28O2.C3H8O.5CH4.H2O4S/c2*1-14(2)26-21-12-23(4)15(11-20(21)25)5-7-17-18-8-6-16(13-24)22(18,3)10-9-19(17)23;1-13(2)25-19-12-22(4)14(11-18(19)23)5-6-15-16-7-8-20(24)21(16,3)10-9-17(15)22;1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2;1-3(2)4;;;;;;1-5(2,3)4/h2*14-21,25H,5-12H2,1-4H3;13-19,23H,5-12H2,1-4H3;11-16H,3-10H2,1-2H3;3-4H,1-2H3;5*1H4;(H2,1,2,3,4)/t15-,16+,17-,18-,19-,20-,21-,22+,23-;15-,16-,17-,18-,19-,20-,21-,22+,23-;14-,15-,16-,17-,18-,19-,21-,22-;11-,12-,13-,14-,15-,16+,18-,19-;;;;;;;/m0000......./s1
InChIKeyVJHONTLCJKAREN-YHTWDZEISA-N
MW1594.46 g/mol
LogP21.12
Rot. Bonds6

About (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid

(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid (PubChem CID 158402752) has the molecular formula C95H168N2O14S and a molecular weight of 1594.46 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid.

Molecular Properties

Compound Name(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid
PubChem CID158402752
Molecular FormulaC95H168N2O14S
Molecular Weight1594.46 g/mol
Exact Mass1593.22
IUPAC Name(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid
SMILESC.C.C.C.C.CC(C)O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@@H]1O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]32)C[C@@H]1O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CC[C@@H]32)C[C@@H]1O.C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=S(=O)(O)O
InChIInChI=1S/2C23H37NO2.C22H36O3.C19H28O2.C3H8O.5CH4.H2O4S/c2*1-14(2)26-21-12-23(4)15(11-20(21)25)5-7-17-18-8-6-16(13-24)22(18,3)10-9-19(17)23;1-13(2)25-19-12-22(4)14(11-18(19)23)5-6-15-16-7-8-20(24)21(16,3)10-9-17(15)22;1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2;1-3(2)4;;;;;;1-5(2,3)4/h2*14-21,25H,5-12H2,1-4H3;13-19,23H,5-12H2,1-4H3;11-16H,3-10H2,1-2H3;3-4H,1-2H3;5*1H4;(H2,1,2,3,4)/t15-,16+,17-,18-,19-,20-,21-,22+,23-;15-,16-,17-,18-,19-,20-,21-,22+,23-;14-,15-,16-,17-,18-,19-,21-,22-;11-,12-,13-,14-,15-,16+,18-,19-;;;;;;;/m0000......./s1
InChIKeyVJHONTLCJKAREN-YHTWDZEISA-N
XLogP21.12
TPSA277.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.46
LogP ≤ 521.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid with MolForge

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Related Compounds

(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid
CID 159451888
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69462043
(2S,3S,5S,8S,9S,10S,13R,14S,17R)-10,13,17-trimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121369422
3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 123189455
chloromethane;dichloromethane;(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione;(1S,2S,4R,6S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15,18-dione;dimethylphosphane;ethanol;(2S,3S,5S,8S,9S,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione;(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile;(3R,5S,8S,9S,10S,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid;(3R,5S,8S,9S,10S,13S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 157106000
10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3-carbonitrile
CID 2748252
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid?
The IUPAC name of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid (CID 158402752) is (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid.
What is the SMILES notation for (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid?
The canonical SMILES for (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid is C.C.C.C.C.CC(C)O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@@H]1O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]32)C[C@@H]1O.CC(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CC[C@@H]32)C[C@@H]1O.C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=S(=O)(O)O.
What is the InChIKey of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid?
The InChIKey is VJHONTLCJKAREN-YHTWDZEISA-N. The full InChI is InChI=1S/2C23H37NO2.C22H36O3.C19H28O2.C3H8O.5CH4.H2O4S/c2*1-14(2)26-21-12-23(4)15(11-20(21)25)5-7-17-18-8-6-16(13-24)22(18,3)10-9-19(17)23;1-13(2)25-19-12-22(4)14(11-18(19)23)5-6-15-16-7-8-20(24)21(16,3)10-9-17(15)22;1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2;1-3(2)4;;;;;;1-5(2,3)4/h2*14-21,25H,5-12H2,1-4H3;13-19,23H,5-12H2,1-4H3;11-16H,3-10H2,1-2H3;3-4H,1-2H3;5*1H4;(H2,1,2,3,4)/t15-,16+,17-,18-,19-,20-,21-,22+,23-;15-,16-,17-,18-,19-,20-,21-,22+,23-;14-,15-,16-,17-,18-,19-,21-,22-;11-,12-,13-,14-,15-,16+,18-,19-;;;;;;;/m0000......./s1.
What are the key properties of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid?
(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid has a molecular weight of 1594.46 g/mol, XLogP of 21.12, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid is sourced from PubChem (CID 158402752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).