methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate

C27H41NO5 — CID 162943302

IUPACmethyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate
SMILESCOC(=O)[C@@H]1CCC2[C@@]3(C)CCCC(C)(C)C3C[C@@H](OC(C)=O)[C@@]23[C@@H]1[C@H]1CC2(C)CN1[C@@H]3O2
InChIInChI=1S/C27H41NO5/c1-15(29)32-20-12-19-24(2,3)10-7-11-26(19,5)18-9-8-16(22(30)31-6)21-17-13-25(4)14-28(17)23(33-25)27(18,20)21/h16-21,23H,7-14H2,1-6H3/t16-,17-,18?,19?,20-,21+,23-,25?,26-,27-/m1/s1
InChIKeyRFNQVBPTBOQXHR-GZGHXROSSA-N
MW459.63 g/mol
LogP4.16
Rot. Bonds2

About methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate

methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate (PubChem CID 162943302) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate
PubChem CID162943302
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Namemethyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate
SMILESCOC(=O)[C@@H]1CCC2[C@@]3(C)CCCC(C)(C)C3C[C@@H](OC(C)=O)[C@@]23[C@@H]1[C@H]1CC2(C)CN1[C@@H]3O2
InChIInChI=1S/C27H41NO5/c1-15(29)32-20-12-19-24(2,3)10-7-11-26(19,5)18-9-8-16(22(30)31-6)21-17-13-25(4)14-28(17)23(33-25)27(18,20)21/h16-21,23H,7-14H2,1-6H3/t16-,17-,18?,19?,20-,21+,23-,25?,26-,27-/m1/s1
InChIKeyRFNQVBPTBOQXHR-GZGHXROSSA-N
XLogP4.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate?
The IUPAC name of methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate (CID 162943302) is methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate is COC(=O)[C@@H]1CCC2[C@@]3(C)CCCC(C)(C)C3C[C@@H](OC(C)=O)[C@@]23[C@@H]1[C@H]1CC2(C)CN1[C@@H]3O2.
What is the InChIKey of methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate?
The InChIKey is RFNQVBPTBOQXHR-GZGHXROSSA-N. The full InChI is InChI=1S/C27H41NO5/c1-15(29)32-20-12-19-24(2,3)10-7-11-26(19,5)18-9-8-16(22(30)31-6)21-17-13-25(4)14-28(17)23(33-25)27(18,20)21/h16-21,23H,7-14H2,1-6H3/t16-,17-,18?,19?,20-,21+,23-,25?,26-,27-/m1/s1.
What are the key properties of methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate?
methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate is sourced from PubChem (CID 162943302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).