[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate

C27H40O5 — CID 163113432

IUPAC[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
SMILESCC(=O)OC1CC2C(C)(CCC3C(C)(C)CCCC32CO)C2CC(=O)C(C(C)=O)=CC12C
InChIInChI=1S/C27H40O5/c1-16(29)18-14-26(6)21(12-19(18)31)25(5)11-8-20-24(3,4)9-7-10-27(20,15-28)22(25)13-23(26)32-17(2)30/h14,20-23,28H,7-13,15H2,1-6H3
InChIKeySEQDXXRKGOIMDC-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.65
Rot. Bonds3

About [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate

[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate (PubChem CID 163113432) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate.

Molecular Properties

Compound Name[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
PubChem CID163113432
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
SMILESCC(=O)OC1CC2C(C)(CCC3C(C)(C)CCCC32CO)C2CC(=O)C(C(C)=O)=CC12C
InChIInChI=1S/C27H40O5/c1-16(29)18-14-26(6)21(12-19(18)31)25(5)11-8-20-24(3,4)9-7-10-27(20,15-28)22(25)13-23(26)32-17(2)30/h14,20-23,28H,7-13,15H2,1-6H3
InChIKeySEQDXXRKGOIMDC-UHFFFAOYSA-N
XLogP4.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate with MolForge

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Related Compounds

[(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
(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
[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 25159223
[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 11225560
(8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl) acetate
CID 73319345
2-[(1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetyloxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e]isoindol-2-yl]acetic acid
CID 52951512
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
[(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
[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
CID 10838647
(4-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate
CID 23425019
(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

Frequently Asked Questions

What is the IUPAC name of [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?
The IUPAC name of [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate (CID 163113432) is [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate.
What is the SMILES notation for [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?
The canonical SMILES for [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate is CC(=O)OC1CC2C(C)(CCC3C(C)(C)CCCC32CO)C2CC(=O)C(C(C)=O)=CC12C.
What is the InChIKey of [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?
The InChIKey is SEQDXXRKGOIMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-16(29)18-14-26(6)21(12-19(18)31)25(5)11-8-20-24(3,4)9-7-10-27(20,15-28)22(25)13-23(26)32-17(2)30/h14,20-23,28H,7-13,15H2,1-6H3.
What are the key properties of [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate?
[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate has a molecular weight of 444.61 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate is sourced from PubChem (CID 163113432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).