[(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

C40H46O13 — CID 162877248

IUPAC[(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
SMILESC=C[C@@]1(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](O)(C1=O)[C@H](O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]12COC(C)=O
InChIInChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3/t27-,28+,29+,30-,31+,32+,33-,38-,39+,40+/m0/s1
InChIKeyJVVJQHQBRIQJKT-INVSNZHPSA-N
MW734.80 g/mol
LogP3.78
Rot. Bonds9

About [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

[(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate (PubChem CID 162877248) has the molecular formula C40H46O13 and a molecular weight of 734.80 g/mol. Its IUPAC name is [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
PubChem CID162877248
Molecular FormulaC40H46O13
Molecular Weight734.80 g/mol
Exact Mass734.29
IUPAC Name[(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
SMILESC=C[C@@]1(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](O)(C1=O)[C@H](O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]12COC(C)=O
InChIInChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3/t27-,28+,29+,30-,31+,32+,33-,38-,39+,40+/m0/s1
InChIKeyJVVJQHQBRIQJKT-INVSNZHPSA-N
XLogP3.78
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate with MolForge

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Related Compounds

[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 101239984
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7-acetyloxy-5-benzoyloxy-2-ethenyl-6,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 10919284
dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate
CID 162888892
(2,9-diacetyloxy-7-ethenyl-3,5,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl) benzoate
CID 85343551
(3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate
CID 162875931
(10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate
CID 162876459
[(2S,3S,4R,4aS,7R,8aR,9R)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
CID 23815276
[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
CID 158400636
2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid
CID 73198144
[(2R,3S,4S,4aS,4bS,7S,8aR,9S,10aS)-9-acetyloxy-4-benzoyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
CID 163027267
[(1R,2R,4S,6S,7S,8R,9S,10S,11R,12S,13S)-6,7-diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl] benzoate
CID 10770905
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 102441648

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate?
The IUPAC name of [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate (CID 162877248) is [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate.
What is the SMILES notation for [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate?
The canonical SMILES for [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate is C=C[C@@]1(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](O)(C1=O)[C@H](O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]12COC(C)=O.
What is the InChIKey of [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate?
The InChIKey is JVVJQHQBRIQJKT-INVSNZHPSA-N. The full InChI is InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3/t27-,28+,29+,30-,31+,32+,33-,38-,39+,40+/m0/s1.
What are the key properties of [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate?
[(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate has a molecular weight of 734.80 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aS,4bR,5R,6S,7S,8aR,10R,10aS)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate is sourced from PubChem (CID 162877248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).