[(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

C32H50O6 — CID 10482135

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] propanoate
SMILESCCC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O
InChIInChI=1S/C32H50O6/c1-9-27(36)38-22-16-25-31(7)15-12-23-29(5,10-2)13-11-14-30(23,6)24(31)17-26(37-20(4)35)32(25,8)21(18-33)28(22)19(3)34/h18,21-26,28H,9-17H2,1-8H3/t21-,22-,23-,24+,25-,26-,28-,29-,30-,31+,32+/m0/s1
InChIKeyXXXXFVKZTAECCQ-IYLRZWMTSA-N
MW530.75 g/mol
LogP6.33
Rot. Bonds6

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] propanoate

[(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 (PubChem CID 10482135) has the molecular formula C32H50O6 and a molecular weight of 530.75 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] propanoate.

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] propanoate
PubChem CID10482135
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
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] propanoate
SMILESCCC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O
InChIInChI=1S/C32H50O6/c1-9-27(36)38-22-16-25-31(7)15-12-23-29(5,10-2)13-11-14-30(23,6)24(31)17-26(37-20(4)35)32(25,8)21(18-33)28(22)19(3)34/h18,21-26,28H,9-17H2,1-8H3/t21-,22-,23-,24+,25-,26-,28-,29-,30-,31+,32+/m0/s1
InChIKeyXXXXFVKZTAECCQ-IYLRZWMTSA-N
XLogP6.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] propanoate 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,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
(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
[(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
[(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
[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
CID 44584722
methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate
CID 44584724
2-[(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-dodecahydrochrysen-2-yl]acetic acid
CID 11283770

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] propanoate?
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] propanoate (CID 10482135) 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] propanoate.
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] propanoate?
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] propanoate is CCC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O.
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] propanoate?
The InChIKey is XXXXFVKZTAECCQ-IYLRZWMTSA-N. The full InChI is InChI=1S/C32H50O6/c1-9-27(36)38-22-16-25-31(7)15-12-23-29(5,10-2)13-11-14-30(23,6)24(31)17-26(37-20(4)35)32(25,8)21(18-33)28(22)19(3)34/h18,21-26,28H,9-17H2,1-8H3/t21-,22-,23-,24+,25-,26-,28-,29-,30-,31+,32+/m0/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] propanoate?
[(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 has a molecular weight of 530.75 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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] propanoate is sourced from PubChem (CID 10482135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).