[(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

C34H54O7 — CID 10031019

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] 3-hydroxypentanoate
SMILESCCC(O)CC(=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/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3/t22?,23-,24-,25-,26+,27-,28-,30-,31-,32-,33+,34+/m0/s1
InChIKeyMIYXPSHQNVQLNU-HXRZUVALSA-N
MW574.80 g/mol
LogP6.08
Rot. Bonds8

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] 3-hydroxypentanoate

[(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 (PubChem CID 10031019) has the molecular formula C34H54O7 and a molecular weight of 574.80 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] 3-hydroxypentanoate.

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] 3-hydroxypentanoate
PubChem CID10031019
Molecular FormulaC34H54O7
Molecular Weight574.80 g/mol
Exact Mass574.39
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] 3-hydroxypentanoate
SMILESCCC(O)CC(=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/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3/t22?,23-,24-,25-,26+,27-,28-,30-,31-,32-,33+,34+/m0/s1
InChIKeyMIYXPSHQNVQLNU-HXRZUVALSA-N
XLogP6.08
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 56.08
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] 3-hydroxypentanoate with MolForge

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Related Compounds

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[(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
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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
[(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

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] 3-hydroxypentanoate?
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] 3-hydroxypentanoate (CID 10031019) 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] 3-hydroxypentanoate.
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] 3-hydroxypentanoate?
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] 3-hydroxypentanoate is CCC(O)CC(=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] 3-hydroxypentanoate?
The InChIKey is MIYXPSHQNVQLNU-HXRZUVALSA-N. The full InChI is InChI=1S/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3/t22?,23-,24-,25-,26+,27-,28-,30-,31-,32-,33+,34+/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] 3-hydroxypentanoate?
[(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 has a molecular weight of 574.80 g/mol, XLogP of 6.08, 8 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] 3-hydroxypentanoate is sourced from PubChem (CID 10031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).