[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

C28H37NO6 — CID 71726248

IUPAC[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)N[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1
InChIInChI=1S/C28H37NO6/c1-15(30)29-19-9-11-26(3)18(13-19)6-7-21-20(26)10-12-27(4)23(17-5-8-22(32)33-14-17)24(34-16(2)31)25-28(21,27)35-25/h5,8,14,18-21,23-25H,6-7,9-13H2,1-4H3,(H,29,30)/t18-,19-,20+,21-,23+,24-,25-,26+,27-,28-/m1/s1
InChIKeyVKPZSBLZJFNCNR-KESGKDKFSA-N
MW483.61 g/mol
LogP3.94
Rot. Bonds3

About [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (PubChem CID 71726248) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
PubChem CID71726248
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)N[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1
InChIInChI=1S/C28H37NO6/c1-15(30)29-19-9-11-26(3)18(13-19)6-7-21-20(26)10-12-27(4)23(17-5-8-22(32)33-14-17)24(34-16(2)31)25-28(21,27)35-25/h5,8,14,18-21,23-25H,6-7,9-13H2,1-4H3,(H,29,30)/t18-,19-,20+,21-,23+,24-,25-,26+,27-,28-/m1/s1
InChIKeyVKPZSBLZJFNCNR-KESGKDKFSA-N
XLogP3.94
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11969542
4-O-[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate
CID 163037743
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 121327202
[7,11-dimethyl-6-(6-oxopyran-3-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73231615
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872828
[7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872862
[9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73300644
2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 78384685
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-14-[methoxycarbonyl(methyl)amino]-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872970
[4a,6a,10a-trimethyl-7-(6-oxopyran-3-yl)-2,3,4,4b,5,6,7,8,9,10,10b,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 170712617
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-14-piperazin-1-yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872969
N-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-1-methylpyrrolidine-2-carboxamide
CID 118872437

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (CID 71726248) is [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is CC(=O)N[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1.
What is the InChIKey of [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The InChIKey is VKPZSBLZJFNCNR-KESGKDKFSA-N. The full InChI is InChI=1S/C28H37NO6/c1-15(30)29-19-9-11-26(3)18(13-19)6-7-21-20(26)10-12-27(4)23(17-5-8-22(32)33-14-17)24(34-16(2)31)25-28(21,27)35-25/h5,8,14,18-21,23-25H,6-7,9-13H2,1-4H3,(H,29,30)/t18-,19-,20+,21-,23+,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate has a molecular weight of 483.61 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is sourced from PubChem (CID 71726248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).