tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate

C27H40N2O5 — CID 130178211

IUPACtert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate
SMILESCC(=O)N[C@H]1CCC2[C@@H](C)N(C)CC[C@@]23c2c(C)c(CCC(=O)OC(C)(C)C)cc(O)c2O[C@@H]13
InChIInChI=1S/C27H40N2O5/c1-15-18(8-11-22(32)34-26(4,5)6)14-21(31)24-23(15)27-12-13-29(7)16(2)19(27)9-10-20(25(27)33-24)28-17(3)30/h14,16,19-20,25,31H,8-13H2,1-7H3,(H,28,30)/t16-,19?,20+,25+,27+/m1/s1
InChIKeyHVILWTAEJPZGIC-RQYDMJKTSA-N
MW472.63 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate

tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate (PubChem CID 130178211) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate
PubChem CID130178211
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Nametert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate
SMILESCC(=O)N[C@H]1CCC2[C@@H](C)N(C)CC[C@@]23c2c(C)c(CCC(=O)OC(C)(C)C)cc(O)c2O[C@@H]13
InChIInChI=1S/C27H40N2O5/c1-15-18(8-11-22(32)34-26(4,5)6)14-21(31)24-23(15)27-12-13-29(7)16(2)19(27)9-10-20(25(27)33-24)28-17(3)30/h14,16,19-20,25,31H,8-13H2,1-7H3,(H,28,30)/t16-,19?,20+,25+,27+/m1/s1
InChIKeyHVILWTAEJPZGIC-RQYDMJKTSA-N
XLogP3.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol
CID 144720611
ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate
CID 91262517
tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate
CID 87761220
tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate
CID 147851319
tert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-amino-4-oxobutanoate
CID 69122980
N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 71175479
tert-butyl 2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]acetate
CID 87618429
methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate
CID 134526055
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride
CID 69122337
(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 69272255
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanethioic S-acid
CID 87704983
(2S,3R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxybutanoic acid;dihydrochloride
CID 69122049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate (CID 130178211) is tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate is CC(=O)N[C@H]1CCC2[C@@H](C)N(C)CC[C@@]23c2c(C)c(CCC(=O)OC(C)(C)C)cc(O)c2O[C@@H]13.
What is the InChIKey of tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate?
The InChIKey is HVILWTAEJPZGIC-RQYDMJKTSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-15-18(8-11-22(32)34-26(4,5)6)14-21(31)24-23(15)27-12-13-29(7)16(2)19(27)9-10-20(25(27)33-24)28-17(3)30/h14,16,19-20,25,31H,8-13H2,1-7H3,(H,28,30)/t16-,19?,20+,25+,27+/m1/s1.
What are the key properties of tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate?
tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate has a molecular weight of 472.63 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate is sourced from PubChem (CID 130178211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).