(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate

C28H40O5 — CID 5231784

IUPAC(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate
SMILESCC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(=O)C2(C)C(C=O)C(C(C)=O)=CCC12
InChIInChI=1S/C28H40O5/c1-17(30)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-33-18(2)31)23(26)14-24(32)27(22,6)20(19)15-29/h8,15,20-23H,7,9-14,16H2,1-6H3
InChIKeyAAKXYHDCCGNXGU-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.11
Rot. Bonds4

About (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate

(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate (PubChem CID 5231784) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate.

Molecular Properties

Compound Name(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate
PubChem CID5231784
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate
SMILESCC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(=O)C2(C)C(C=O)C(C(C)=O)=CCC12
InChIInChI=1S/C28H40O5/c1-17(30)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-33-18(2)31)23(26)14-24(32)27(22,6)20(19)15-29/h8,15,20-23H,7,9-14,16H2,1-6H3
InChIKeyAAKXYHDCCGNXGU-UHFFFAOYSA-N
XLogP5.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate
CID 163111152
[(4aR,6S,6aS,7R,10bR)-8-acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162918684
(1R,4aS,4bR,6aR,10aS,10bS,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
CID 163013359
[(1S,2R,5S,10R,11S,13R,16S,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 23424927
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
methyl (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carboxylate
CID 162898708
(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid
CID 23425819
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate
CID 162882803
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047

Frequently Asked Questions

What is the IUPAC name of (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate?
The IUPAC name of (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate (CID 5231784) is (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate.
What is the SMILES notation for (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate?
The canonical SMILES for (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate is CC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(=O)C2(C)C(C=O)C(C(C)=O)=CCC12.
What is the InChIKey of (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate?
The InChIKey is AAKXYHDCCGNXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-17(30)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-33-18(2)31)23(26)14-24(32)27(22,6)20(19)15-29/h8,15,20-23H,7,9-14,16H2,1-6H3.
What are the key properties of (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate?
(8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate has a molecular weight of 456.62 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysen-4a-yl)methyl acetate is sourced from PubChem (CID 5231784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).