benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

C35H48N2O4 — CID 71063977

IUPACbenzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
SMILESC[C@H]1C[C@H]2O[C@]3(CC[C@H]4C5CC[C@H]6NC(=O)CC[C@]6(C)[C@H]5C[C@@]45C[C@]53C)[C@H](C)[C@@H]2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H48N2O4/c1-21-16-27-30(37(18-21)31(39)40-19-23-8-6-5-7-9-23)22(2)35(41-27)15-12-25-24-10-11-28-32(3,14-13-29(38)36-28)26(24)17-34(25)20-33(34,35)4/h5-9,21-22,24-28,30H,10-20H2,1-4H3,(H,36,38)/t21-,22+,24?,25-,26-,27+,28+,30-,32+,33+,34+,35+/m0/s1
InChIKeyIRPZDILKPPPCAJ-RPJJNPGTSA-N
MW560.78 g/mol
LogP6.33
Rot. Bonds2

About benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (PubChem CID 71063977) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
PubChem CID71063977
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Namebenzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
SMILESC[C@H]1C[C@H]2O[C@]3(CC[C@H]4C5CC[C@H]6NC(=O)CC[C@]6(C)[C@H]5C[C@@]45C[C@]53C)[C@H](C)[C@@H]2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H48N2O4/c1-21-16-27-30(37(18-21)31(39)40-19-23-8-6-5-7-9-23)22(2)35(41-27)15-12-25-24-10-11-28-32(3,14-13-29(38)36-28)26(24)17-34(25)20-33(34,35)4/h5-9,21-22,24-28,30H,10-20H2,1-4H3,(H,36,38)/t21-,22+,24?,25-,26-,27+,28+,30-,32+,33+,34+,35+/m0/s1
InChIKeyIRPZDILKPPPCAJ-RPJJNPGTSA-N
XLogP6.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
The IUPAC name of benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (CID 71063977) is benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.
What is the SMILES notation for benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
The canonical SMILES for benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is C[C@H]1C[C@H]2O[C@]3(CC[C@H]4C5CC[C@H]6NC(=O)CC[C@]6(C)[C@H]5C[C@@]45C[C@]53C)[C@H](C)[C@@H]2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
The InChIKey is IRPZDILKPPPCAJ-RPJJNPGTSA-N. The full InChI is InChI=1S/C35H48N2O4/c1-21-16-27-30(37(18-21)31(39)40-19-23-8-6-5-7-9-23)22(2)35(41-27)15-12-25-24-10-11-28-32(3,14-13-29(38)36-28)26(24)17-34(25)20-33(34,35)4/h5-9,21-22,24-28,30H,10-20H2,1-4H3,(H,36,38)/t21-,22+,24?,25-,26-,27+,28+,30-,32+,33+,34+,35+/m0/s1.
What are the key properties of benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?
benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate has a molecular weight of 560.78 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3'R,3'aS,5R,6R,6'S,7'aR,8R,10S,11R,16R)-3',6,6',11-tetramethyl-14-oxospiro[15-azapentacyclo[8.8.0.02,8.06,8.011,16]octadecane-5,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is sourced from PubChem (CID 71063977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).