[(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

C36H40O10 — CID 163027267

IUPAC[(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
SMILESC=C[C@]1(C)CC(=O)[C@@H]2[C@](O)(C1=O)[C@@H](OC(C)=O)C[C@H]1C(C)(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H](OC(=O)c3ccccc3)[C@]21C
InChIInChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25-,26-,27-,28-,29+,34+,35-,36-/m0/s1
InChIKeyRNHZJCFJGXQTMF-UIUOOBLNSA-N
MW632.71 g/mol
LogP3.88
Rot. Bonds6

About [(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

[(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 (PubChem CID 163027267) has the molecular formula C36H40O10 and a molecular weight of 632.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163027267
Molecular FormulaC36H40O10
Molecular Weight632.71 g/mol
Exact Mass632.26
IUPAC Name[(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
SMILESC=C[C@]1(C)CC(=O)[C@@H]2[C@](O)(C1=O)[C@@H](OC(C)=O)C[C@H]1C(C)(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H](OC(=O)c3ccccc3)[C@]21C
InChIInChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25-,26-,27-,28-,29+,34+,35-,36-/m0/s1
InChIKeyRNHZJCFJGXQTMF-UIUOOBLNSA-N
XLogP3.88
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(9-acetyloxy-7-ethenyl-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl) benzoate
CID 72758950
(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
[(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
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 100974770
[(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
(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
(4,9-diacetyloxy-3-benzoyloxy-10-hydroxy-2,6,6,14-tetramethyl-11,16-dioxo-5-tricyclo[8.6.0.02,7]hexadec-13-enyl) benzoate
CID 72818695
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]1(C)CC(=O)[C@@H]2[C@](O)(C1=O)[C@@H](OC(C)=O)C[C@H]1C(C)(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H](OC(=O)c3ccccc3)[C@]21C.
What is the InChIKey of [(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?
The InChIKey is RNHZJCFJGXQTMF-UIUOOBLNSA-N. The full InChI is InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25-,26-,27-,28-,29+,34+,35-,36-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 632.71 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163027267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).