[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate

C30H42N2O9 — CID 129211045

IUPAC[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)[C@@H]3O2
InChIInChI=1S/C30H42N2O9/c1-15(2)14-20(31-26(35)17(4)33)28(37)39-18(5)27(36)40-22-10-11-30(38)19(6)32(7)13-12-29(30)23-16(3)8-9-21(34)24(23)41-25(22)29/h8-10,15,17-20,25,33-34,38H,11-14H2,1-7H3,(H,31,35)/t17-,18-,19+,20-,25-,29-,30+/m0/s1
InChIKeySBVIGKANOLYCPQ-LTYLGRPMSA-N
MW574.67 g/mol
LogP1.83
Rot. Bonds8

About [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate

[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 129211045) has the molecular formula C30H42N2O9 and a molecular weight of 574.67 g/mol. Its IUPAC name is [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate
PubChem CID129211045
Molecular FormulaC30H42N2O9
Molecular Weight574.67 g/mol
Exact Mass574.29
IUPAC Name[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)[C@@H]3O2
InChIInChI=1S/C30H42N2O9/c1-15(2)14-20(31-26(35)17(4)33)28(37)39-18(5)27(36)40-22-10-11-30(38)19(6)32(7)13-12-29(30)23-16(3)8-9-21(34)24(23)41-25(22)29/h8-10,15,17-20,25,33-34,38H,11-14H2,1-7H3,(H,31,35)/t17-,18-,19+,20-,25-,29-,30+/m0/s1
InChIKeySBVIGKANOLYCPQ-LTYLGRPMSA-N
XLogP1.83
TPSA154.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The IUPAC name of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate (CID 129211045) is [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)[C@@H]3O2.
What is the InChIKey of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The InChIKey is SBVIGKANOLYCPQ-LTYLGRPMSA-N. The full InChI is InChI=1S/C30H42N2O9/c1-15(2)14-20(31-26(35)17(4)33)28(37)39-18(5)27(36)40-22-10-11-30(38)19(6)32(7)13-12-29(30)23-16(3)8-9-21(34)24(23)41-25(22)29/h8-10,15,17-20,25,33-34,38H,11-14H2,1-7H3,(H,31,35)/t17-,18-,19+,20-,25-,29-,30+/m0/s1.
What are the key properties of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate?
[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 574.67 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 129211045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).