(2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

C146H149N7O23P2 — CID 158550224

IUPAC(2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(CO)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(COP(=O)(O)O)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(COP(C)(C)=O)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C38H41N2O6P.C36H37N2O8P.C36H36N2O5.C36H35NO4/c1-26-33(16-11-19-39-26)40(25-46-47(3,4)45)35(42)28-17-18-32-31(20-28)34(41)21-30-23-38(44,29-14-9-6-10-15-29)36(2,43)24-37(30,32)22-27-12-7-5-8-13-27;1-24-31(14-9-17-37-24)38(23-46-47(43,44)45)33(40)26-15-16-30-29(18-26)32(39)19-28-21-36(42,27-12-7-4-8-13-27)34(2,41)22-35(28,30)20-25-10-5-3-6-11-25;1-24-31(14-9-17-37-24)38(23-39)33(41)26-15-16-30-29(18-26)32(40)19-28-21-36(43,27-12-7-4-8-13-27)34(2,42)22-35(28,30)20-25-10-5-3-6-11-25;1-24-26(12-9-17-37-24)19-32(38)27-15-16-31-30(18-27)33(39)20-29-22-36(41,28-13-7-4-8-14-28)34(2,40)23-35(29,31)21-25-10-5-3-6-11-25/h5-20,30,43-44H,21-25H2,1-4H3;3-18,28,41-42H,19-23H2,1-2H3,(H2,43,44,45);3-18,28,39,42-43H,19-23H2,1-2H3;3-18,29,40-41H,19-23H2,1-2H3/t30-,36-,37-,38-;2*28-,34-,35-,36-;29-,34-,35-,36-/m1111/s1
InChIKeyHPPVGCOFUOXFTO-VKEGPXDSSA-N
MW2431.77 g/mol
LogP22.92
Rot. Bonds28

About (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

(2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide (PubChem CID 158550224) has the molecular formula C146H149N7O23P2 and a molecular weight of 2431.77 g/mol. Its IUPAC name is (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
PubChem CID158550224
Molecular FormulaC146H149N7O23P2
Molecular Weight2431.77 g/mol
Exact Mass2430.02
IUPAC Name(2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(CO)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(COP(=O)(O)O)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(COP(C)(C)=O)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C38H41N2O6P.C36H37N2O8P.C36H36N2O5.C36H35NO4/c1-26-33(16-11-19-39-26)40(25-46-47(3,4)45)35(42)28-17-18-32-31(20-28)34(41)21-30-23-38(44,29-14-9-6-10-15-29)36(2,43)24-37(30,32)22-27-12-7-5-8-13-27;1-24-31(14-9-17-37-24)38(23-46-47(43,44)45)33(40)26-15-16-30-29(18-26)32(39)19-28-21-36(42,27-12-7-4-8-13-27)34(2,41)22-35(28,30)20-25-10-5-3-6-11-25;1-24-31(14-9-17-37-24)38(23-39)33(41)26-15-16-30-29(18-26)32(40)19-28-21-36(43,27-12-7-4-8-13-27)34(2,42)22-35(28,30)20-25-10-5-3-6-11-25;1-24-26(12-9-17-37-24)19-32(38)27-15-16-31-30(18-27)33(39)20-29-22-36(41,28-13-7-4-8-14-28)34(2,40)23-35(29,31)21-25-10-5-3-6-11-25/h5-20,30,43-44H,21-25H2,1-4H3;3-18,28,41-42H,19-23H2,1-2H3,(H2,43,44,45);3-18,28,39,42-43H,19-23H2,1-2H3;3-18,29,40-41H,19-23H2,1-2H3/t30-,36-,37-,38-;2*28-,34-,35-,36-;29-,34-,35-,36-/m1111/s1
InChIKeyHPPVGCOFUOXFTO-VKEGPXDSSA-N
XLogP22.92
TPSA472.97 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002431.77
LogP ≤ 522.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide with MolForge

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Related Compounds

1-[(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 160583185
(7aS,9R,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one
CID 160835144
(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
CID 67989219
sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 45102226
(2R,4aR,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 159612779
1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 147379199
(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 67989229
(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 161119054
1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate
CID 158417500
1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 157372623
1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 158386906
1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 161340690

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The IUPAC name of (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide (CID 158550224) is (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The canonical SMILES for (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide is Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(CO)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(COP(=O)(O)O)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.Cc1ncccc1N(COP(C)(C)=O)C(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The InChIKey is HPPVGCOFUOXFTO-VKEGPXDSSA-N. The full InChI is InChI=1S/C38H41N2O6P.C36H37N2O8P.C36H36N2O5.C36H35NO4/c1-26-33(16-11-19-39-26)40(25-46-47(3,4)45)35(42)28-17-18-32-31(20-28)34(41)21-30-23-38(44,29-14-9-6-10-15-29)36(2,43)24-37(30,32)22-27-12-7-5-8-13-27;1-24-31(14-9-17-37-24)38(23-46-47(43,44)45)33(40)26-15-16-30-29(18-26)32(39)19-28-21-36(42,27-12-7-4-8-13-27)34(2,41)22-35(28,30)20-25-10-5-3-6-11-25;1-24-31(14-9-17-37-24)38(23-39)33(41)26-15-16-30-29(18-26)32(40)19-28-21-36(43,27-12-7-4-8-13-27)34(2,42)22-35(28,30)20-25-10-5-3-6-11-25;1-24-26(12-9-17-37-24)19-32(38)27-15-16-31-30(18-27)33(39)20-29-22-36(41,28-13-7-4-8-14-28)34(2,40)23-35(29,31)21-25-10-5-3-6-11-25/h5-20,30,43-44H,21-25H2,1-4H3;3-18,28,41-42H,19-23H2,1-2H3,(H2,43,44,45);3-18,28,39,42-43H,19-23H2,1-2H3;3-18,29,40-41H,19-23H2,1-2H3/t30-,36-,37-,38-;2*28-,34-,35-,36-;29-,34-,35-,36-/m1111/s1.
What are the key properties of (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
(2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide has a molecular weight of 2431.77 g/mol, XLogP of 22.92, 28 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aS)-4a-benzyl-2,3-dihydroxy-3-methyl-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-1,4,10,10a-tetrahydrophenanthren-9-one;(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(hydroxymethyl)-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide;[[(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carbonyl]-(2-methyl-3-pyridinyl)amino]methyl dihydrogen phosphate;(4bR,6R,7R,8aS)-4b-benzyl-N-(dimethylphosphoryloxymethyl)-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 158550224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).