[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate

C24H32N2O7 — CID 122683697

IUPAC[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)CCN)[C@@H]3O2
InChIInChI=1S/C24H32N2O7/c1-13-5-6-16(27)20-19(13)23-10-12-26(4)15(3)24(23,30)9-7-17(21(23)33-20)32-22(29)14(2)31-18(28)8-11-25/h5-7,14-15,21,27,30H,8-12,25H2,1-4H3/t14-,15+,21-,23-,24+/m0/s1
InChIKeyHRVNSIFXQALWDD-KKKBTUHSSA-N
MW460.53 g/mol
LogP1.27
Rot. Bonds5

About [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate

[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate (PubChem CID 122683697) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate
PubChem CID122683697
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Name[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)CCN)[C@@H]3O2
InChIInChI=1S/C24H32N2O7/c1-13-5-6-16(27)20-19(13)23-10-12-26(4)15(3)24(23,30)9-7-17(21(23)33-20)32-22(29)14(2)31-18(28)8-11-25/h5-7,14-15,21,27,30H,8-12,25H2,1-4H3/t14-,15+,21-,23-,24+/m0/s1
InChIKeyHRVNSIFXQALWDD-KKKBTUHSSA-N
XLogP1.27
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate?
The IUPAC name of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate (CID 122683697) is [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)CCN)[C@@H]3O2.
What is the InChIKey of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate?
The InChIKey is HRVNSIFXQALWDD-KKKBTUHSSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-13-5-6-16(27)20-19(13)23-10-12-26(4)15(3)24(23,30)9-7-17(21(23)33-20)32-22(29)14(2)31-18(28)8-11-25/h5-7,14-15,21,27,30H,8-12,25H2,1-4H3/t14-,15+,21-,23-,24+/m0/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate?
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate has a molecular weight of 460.53 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-(3-aminopropanoyloxy)propanoate is sourced from PubChem (CID 122683697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).