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

C30H41N3O10 — CID 122683702

IUPAC[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(OC(=O)CCNC(=O)[C@H](C)O)CC=C(OC(=O)CCNC(=O)[C@H](C)O)[C@@H]3O2
InChIInChI=1S/C30H41N3O10/c1-16-6-7-20(36)25-24(16)29-12-15-33(5)19(4)30(29,43-23(38)10-14-32-28(40)18(3)35)11-8-21(26(29)42-25)41-22(37)9-13-31-27(39)17(2)34/h6-8,17-19,26,34-36H,9-15H2,1-5H3,(H,31,39)(H,32,40)/t17-,18-,19+,26-,29-,30+/m0/s1
InChIKeySZRCXKCILXXPAF-XXXHCVIGSA-N
MW603.67 g/mol
LogP0.31
Rot. Bonds10

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

[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate (PubChem CID 122683702) has the molecular formula C30H41N3O10 and a molecular weight of 603.67 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
PubChem CID122683702
Molecular FormulaC30H41N3O10
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC Name[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(OC(=O)CCNC(=O)[C@H](C)O)CC=C(OC(=O)CCNC(=O)[C@H](C)O)[C@@H]3O2
InChIInChI=1S/C30H41N3O10/c1-16-6-7-20(36)25-24(16)29-12-15-33(5)19(4)30(29,43-23(38)10-14-32-28(40)18(3)35)11-8-21(26(29)42-25)41-22(37)9-13-31-27(39)17(2)34/h6-8,17-19,26,34-36H,9-15H2,1-5H3,(H,31,39)(H,32,40)/t17-,18-,19+,26-,29-,30+/m0/s1
InChIKeySZRCXKCILXXPAF-XXXHCVIGSA-N
XLogP0.31
TPSA183.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

[(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122683546
(2S)-4-[[3-[[(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]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129211352
(2S)-4-[[3-[(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 145323012
(2S)-2-[(2S)-2-[2-[[(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]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid
CID 129184540
(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane
CID 160561036
(2S)-4-[[3-[[(4R,4aS)-4a-[3-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-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 129175363
(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid
CID 129199759
(2R)-2-[[(2S)-2-[4-[[(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]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129183998
(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 122681206
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate
CID 129199096
[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211455

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
The IUPAC name of [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate (CID 122683702) is [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(OC(=O)CCNC(=O)[C@H](C)O)CC=C(OC(=O)CCNC(=O)[C@H](C)O)[C@@H]3O2.
What is the InChIKey of [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
The InChIKey is SZRCXKCILXXPAF-XXXHCVIGSA-N. The full InChI is InChI=1S/C30H41N3O10/c1-16-6-7-20(36)25-24(16)29-12-15-33(5)19(4)30(29,43-23(38)10-14-32-28(40)18(3)35)11-8-21(26(29)42-25)41-22(37)9-13-31-27(39)17(2)34/h6-8,17-19,26,34-36H,9-15H2,1-5H3,(H,31,39)(H,32,40)/t17-,18-,19+,26-,29-,30+/m0/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate has a molecular weight of 603.67 g/mol, XLogP of 0.31, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate is sourced from PubChem (CID 122683702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).