[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate

C33H52O7 — CID 44584653

IUPAC[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H](C=O)[C@H](C(C)=O)[C@@H](OC(=O)C[C@@H](C)O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H52O7/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(39-21(4)37)33(8)22(18-34)29(20(3)36)23(16-26(32)33)40-28(38)15-19(2)35/h18-19,22-27,29,35H,9-17H2,1-8H3/t19-,22+,23+,24+,25-,26+,27+,29+,30+,31+,32-,33-/m1/s1
InChIKeyCBXFEHUOIQRHBM-RVFIVPBISA-N
MW560.77 g/mol
LogP5.69
Rot. Bonds7

About [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate

[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate (PubChem CID 44584653) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate.

Molecular Properties

Compound Name[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate
PubChem CID44584653
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H](C=O)[C@H](C(C)=O)[C@@H](OC(=O)C[C@@H](C)O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H52O7/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(39-21(4)37)33(8)22(18-34)29(20(3)36)23(16-26(32)33)40-28(38)15-19(2)35/h18-19,22-27,29,35H,9-17H2,1-8H3/t19-,22+,23+,24+,25-,26+,27+,29+,30+,31+,32-,33-/m1/s1
InChIKeyCBXFEHUOIQRHBM-RVFIVPBISA-N
XLogP5.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate with MolForge

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Related Compounds

scalarherbacin A
CID 44445344
[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] 3-hydroxypentanoate
CID 10031019
[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] propanoate
CID 10482135
[(1S,4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
CID 11102826
[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate
CID 21725175
(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 9914094
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-4-oxo-decahydro-naphthalen-1-yl ester
CID 118718420
[(1S,3R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718433
(1S,5S,10S,11S,13R,16S,17S,18S,20S)-17-acetyl-18-hydroxy-10-(hydroxymethyl)-6,6,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-15-one
CID 44445342
[(4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
CID 637470
(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-3-(3-hydroxypentanoyloxy)-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylic acid
CID 16680050
[(1S,2R,5S,10R,11S,13R,16S,17S,18S,20S)-17-acetyl-18-hydroxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
CID 23245942

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate?
The IUPAC name of [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate (CID 44584653) is [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate.
What is the SMILES notation for [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate?
The canonical SMILES for [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate is CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H](C=O)[C@H](C(C)=O)[C@@H](OC(=O)C[C@@H](C)O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate?
The InChIKey is CBXFEHUOIQRHBM-RVFIVPBISA-N. The full InChI is InChI=1S/C33H52O7/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(39-21(4)37)33(8)22(18-34)29(20(3)36)23(16-26(32)33)40-28(38)15-19(2)35/h18-19,22-27,29,35H,9-17H2,1-8H3/t19-,22+,23+,24+,25-,26+,27+,29+,30+,31+,32-,33-/m1/s1.
What are the key properties of [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate?
[(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate has a molecular weight of 560.77 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3R)-3-hydroxybutanoate is sourced from PubChem (CID 44584653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).