(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate

C23H37NO6 — CID 140504074

IUPAC(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate
SMILESCOC1CC2C(CC1OC(C)=O)CC1C3C(CCN1C)CC(OC(C)=O)C(OC)C23
InChIInChI=1S/C23H37NO6/c1-12(25)29-19-10-15-8-17-21-14(6-7-24(17)3)9-20(30-13(2)26)23(28-5)22(21)16(15)11-18(19)27-4/h14-23H,6-11H2,1-5H3
InChIKeyKIHHHYMYXAASRF-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.27
Rot. Bonds4

About (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate

(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate (PubChem CID 140504074) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate
PubChem CID140504074
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate
SMILESCOC1CC2C(CC1OC(C)=O)CC1C3C(CCN1C)CC(OC(C)=O)C(OC)C23
InChIInChI=1S/C23H37NO6/c1-12(25)29-19-10-15-8-17-21-14(6-7-24(17)3)9-20(30-13(2)26)23(28-5)22(21)16(15)11-18(19)27-4/h14-23H,6-11H2,1-5H3
InChIKeyKIHHHYMYXAASRF-UHFFFAOYSA-N
XLogP2.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
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[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
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CID 176999093
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[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate?
The IUPAC name of (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate (CID 140504074) is (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate.
What is the SMILES notation for (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate?
The canonical SMILES for (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate is COC1CC2C(CC1OC(C)=O)CC1C3C(CCN1C)CC(OC(C)=O)C(OC)C23.
What is the InChIKey of (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate?
The InChIKey is KIHHHYMYXAASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6/c1-12(25)29-19-10-15-8-17-21-14(6-7-24(17)3)9-20(30-13(2)26)23(28-5)22(21)16(15)11-18(19)27-4/h14-23H,6-11H2,1-5H3.
What are the key properties of (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate?
(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate has a molecular weight of 423.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate is sourced from PubChem (CID 140504074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).