[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate

C31H51NO6 — CID 123958911

IUPAC[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC21C)C(C)(C)O
InChIInChI=1S/C31H51NO6/c1-16-15-20(26(28(5,6)36)37-17(2)33)38-24-23(16)30(8)14-11-18-19(31(30,32)25(24)35)9-10-21-27(3,4)22(34)12-13-29(18,21)7/h11,16,19-26,34-36H,9-10,12-15,32H2,1-8H3
InChIKeyKRWDKUPUIQSMCN-UHFFFAOYSA-N
MW533.75 g/mol
LogP3.72
Rot. Bonds3

About [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate

[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123958911) has the molecular formula C31H51NO6 and a molecular weight of 533.75 g/mol. Its IUPAC name is [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
PubChem CID123958911
Molecular FormulaC31H51NO6
Molecular Weight533.75 g/mol
Exact Mass533.37
IUPAC Name[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC21C)C(C)(C)O
InChIInChI=1S/C31H51NO6/c1-16-15-20(26(28(5,6)36)37-17(2)33)38-24-23(16)30(8)14-11-18-19(31(30,32)25(24)35)9-10-21-27(3,4)22(34)12-13-29(18,21)7/h11,16,19-26,34-36H,9-10,12-15,32H2,1-8H3
InChIKeyKRWDKUPUIQSMCN-UHFFFAOYSA-N
XLogP3.72
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.75
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate with MolForge

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Related Compounds

[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate
CID 58469092
acetyl isocyanate;[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-carbamoyloxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate;[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 161161856
[(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551098
[(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 144551153
(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 71290833
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-3-carboxylate
CID 123694765
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] benzoate
CID 58468846
4-[[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-oxobutanoic acid
CID 58469783
2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid
CID 144551384
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469956
[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123398695
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58468666

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate (CID 123958911) is [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC21C)C(C)(C)O.
What is the InChIKey of [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is KRWDKUPUIQSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO6/c1-16-15-20(26(28(5,6)36)37-17(2)33)38-24-23(16)30(8)14-11-18-19(31(30,32)25(24)35)9-10-21-27(3,4)22(34)12-13-29(18,21)7/h11,16,19-26,34-36H,9-10,12-15,32H2,1-8H3.
What are the key properties of [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate?
[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 533.75 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).