[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate

C29H45NO4 — CID 59678804

IUPAC[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate
SMILESCCC(C)(OC(C)=O)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C29H45NO4/c1-7-28(5,34-19(3)31)26(32)33-21-12-14-27(4)20(16-21)8-9-22-24(27)13-15-29-17-30(6)18(2)23(29)10-11-25(22)29/h8,18,21-25H,7,9-17H2,1-6H3/t18-,21-,22+,23+,24-,25-,27-,28?,29-/m0/s1
InChIKeyGGEXTDZQKKWKQC-KFIZCFAQSA-N
MW471.68 g/mol
LogP5.52
Rot. Bonds4

About [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate

[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate (PubChem CID 59678804) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate
PubChem CID59678804
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate
SMILESCCC(C)(OC(C)=O)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C29H45NO4/c1-7-28(5,34-19(3)31)26(32)33-21-12-14-27(4)20(16-21)8-9-22-24(27)13-15-29-17-30(6)18(2)23(29)10-11-25(22)29/h8,18,21-25H,7,9-17H2,1-6H3/t18-,21-,22+,23+,24-,25-,27-,28?,29-/m0/s1
InChIKeyGGEXTDZQKKWKQC-KFIZCFAQSA-N
XLogP5.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate with MolForge

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Related Compounds

(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) N-methyl-N-propylcarbamate
CID 67422584
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate
CID 69243824
N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
CID 162957405
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate
CID 67423506
(4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate
CID 143124893
[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-(furan-2-yl)-2-oxoacetate
CID 59678892
[4-methyl-1-[methyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)amino]-1-oxopentan-2-yl] acetate
CID 67422972
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypropanoic acid
CID 23266121
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
[3-methyl-1-[methyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxobutan-2-yl] acetate
CID 59678854
[(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl] acetate
CID 7099964

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate?
The IUPAC name of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate (CID 59678804) is [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate?
The canonical SMILES for [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate is CCC(C)(OC(C)=O)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1.
What is the InChIKey of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate?
The InChIKey is GGEXTDZQKKWKQC-KFIZCFAQSA-N. The full InChI is InChI=1S/C29H45NO4/c1-7-28(5,34-19(3)31)26(32)33-21-12-14-27(4)20(16-21)8-9-22-24(27)13-15-29-17-30(6)18(2)23(29)10-11-25(22)29/h8,18,21-25H,7,9-17H2,1-6H3/t18-,21-,22+,23+,24-,25-,27-,28?,29-/m0/s1.
What are the key properties of [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate?
[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate has a molecular weight of 471.68 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] 2-acetyloxy-2-methylbutanoate is sourced from PubChem (CID 59678804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).