bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate

C64H75N3O15 — CID 160571513

IUPACbis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate
SMILESC=CCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C24H29NO5.2C20H23NO5/c1-3-4-5-6-19(27)29-17-9-10-24(28)18-13-15-7-8-16(14-26)21-20(15)23(24,22(17)30-21)11-12-25(18)2;2*1-11(23)25-14-5-6-20(24)15-9-12-3-4-13(10-22)17-16(12)19(20,18(14)26-17)7-8-21(15)2/h3,7-9,18,22,26,28H,1,4-6,10-14H2,2H3;2*3-5,15,18,22,24H,6-10H2,1-2H3/t18-,22?,23?,24-;2*15-,18?,19?,20-/m111/s1
InChIKeyRAPNMLKQQUGJJW-QANBIGAQSA-N
MW1126.31 g/mol
LogP4.40
Rot. Bonds10

About bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate

bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate (PubChem CID 160571513) has the molecular formula C64H75N3O15 and a molecular weight of 1126.31 g/mol. Its IUPAC name is bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate.

Molecular Properties

Compound Namebis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate
PubChem CID160571513
Molecular FormulaC64H75N3O15
Molecular Weight1126.31 g/mol
Exact Mass1125.52
IUPAC Namebis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate
SMILESC=CCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C24H29NO5.2C20H23NO5/c1-3-4-5-6-19(27)29-17-9-10-24(28)18-13-15-7-8-16(14-26)21-20(15)23(24,22(17)30-21)11-12-25(18)2;2*1-11(23)25-14-5-6-20(24)15-9-12-3-4-13(10-22)17-16(12)19(20,18(14)26-17)7-8-21(15)2/h3,7-9,18,22,26,28H,1,4-6,10-14H2,2H3;2*3-5,15,18,22,24H,6-10H2,1-2H3/t18-,22?,23?,24-;2*15-,18?,19?,20-/m111/s1
InChIKeyRAPNMLKQQUGJJW-QANBIGAQSA-N
XLogP4.40
TPSA237.69 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.31
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoic acid
CID 122681698
(2S)-2-[4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129175682
(3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-methyl-4-oxobutanoic acid
CID 122681477
4-O-[(4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-acetyloxybutanedioate
CID 122681706
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate
CID 122681499
[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanoate
CID 122682285
(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 122681532
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 122681530
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 122681483
(2S)-2-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxycarbonyloxy-2-acetyloxyacetic acid
CID 129177148
(E)-4-[(2S)-1-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 129175759
(2S)-2-[(E)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobut-2-enoyl]oxybutanoic acid
CID 129175772

Frequently Asked Questions

What is the IUPAC name of bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate?
The IUPAC name of bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate (CID 160571513) is bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate.
What is the SMILES notation for bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate?
The canonical SMILES for bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate is C=CCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5.
What is the InChIKey of bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate?
The InChIKey is RAPNMLKQQUGJJW-QANBIGAQSA-N. The full InChI is InChI=1S/C24H29NO5.2C20H23NO5/c1-3-4-5-6-19(27)29-17-9-10-24(28)18-13-15-7-8-16(14-26)21-20(15)23(24,22(17)30-21)11-12-25(18)2;2*1-11(23)25-14-5-6-20(24)15-9-12-3-4-13(10-22)17-16(12)19(20,18(14)26-17)7-8-21(15)2/h3,7-9,18,22,26,28H,1,4-6,10-14H2,2H3;2*3-5,15,18,22,24H,6-10H2,1-2H3/t18-,22?,23?,24-;2*15-,18?,19?,20-/m111/s1.
What are the key properties of bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate?
bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate has a molecular weight of 1126.31 g/mol, XLogP of 4.40, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hex-5-enoate is sourced from PubChem (CID 160571513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).