[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate

C28H39NO6 — CID 21458090

IUPAC[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H]3C[C@@H](C)C[C@]45[C@@H]3CCCN4CCC[C@H]25)ccc1O
InChIInChI=1S/C28H39NO6/c1-17-14-20-21-6-4-12-29-13-5-7-22(28(21,29)16-17)27(26(20)34-18(2)30)35-25(32)11-9-19-8-10-23(31)24(15-19)33-3/h8,10,15,17,20-22,26-27,31H,4-7,9,11-14,16H2,1-3H3/t17-,20+,21-,22-,26+,27+,28-/m1/s1
InChIKeyRRMQRYDHWSWYHI-DCNWFCMLSA-N
MW485.62 g/mol
LogP4.10
Rot. Bonds6

About [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate

[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 21458090) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID21458090
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H]3C[C@@H](C)C[C@]45[C@@H]3CCCN4CCC[C@H]25)ccc1O
InChIInChI=1S/C28H39NO6/c1-17-14-20-21-6-4-12-29-13-5-7-22(28(21,29)16-17)27(26(20)34-18(2)30)35-25(32)11-9-19-8-10-23(31)24(15-19)33-3/h8,10,15,17,20-22,26-27,31H,4-7,9,11-14,16H2,1-3H3/t17-,20+,21-,22-,26+,27+,28-/m1/s1
InChIKeyRRMQRYDHWSWYHI-DCNWFCMLSA-N
XLogP4.10
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 21458090) is [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate is COc1cc(CCC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H]3C[C@@H](C)C[C@]45[C@@H]3CCCN4CCC[C@H]25)ccc1O.
What is the InChIKey of [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is RRMQRYDHWSWYHI-DCNWFCMLSA-N. The full InChI is InChI=1S/C28H39NO6/c1-17-14-20-21-6-4-12-29-13-5-7-22(28(21,29)16-17)27(26(20)34-18(2)30)35-25(32)11-9-19-8-10-23(31)24(15-19)33-3/h8,10,15,17,20-22,26-27,31H,4-7,9,11-14,16H2,1-3H3/t17-,20+,21-,22-,26+,27+,28-/m1/s1.
What are the key properties of [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate?
[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 485.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 21458090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).