(4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C30H38N2O13 — CID 129200044

IUPAC(4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)C(=O)O)C3O2
InChIInChI=1S/C30H38N2O13/c1-14-5-7-18(33)24-23(14)29-11-12-32(4)16(3)30(29,42)10-9-20(25(29)45-24)44-27(40)15(2)43-28(41)17(6-8-22(36)37)31-21(35)13-19(34)26(38)39/h5,7,9,15-17,19,25,33-34,42H,6,8,10-13H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t15-,16+,17-,19-,25?,29?,30+/m0/s1
InChIKeyPDSUKRMJUOYDKF-VQYRPVLOSA-N
MW634.64 g/mol
LogP0.10
Rot. Bonds11

About (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 129200044) has the molecular formula C30H38N2O13 and a molecular weight of 634.64 g/mol. Its IUPAC name is (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID129200044
Molecular FormulaC30H38N2O13
Molecular Weight634.64 g/mol
Exact Mass634.24
IUPAC Name(4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)C(=O)O)C3O2
InChIInChI=1S/C30H38N2O13/c1-14-5-7-18(33)24-23(14)29-11-12-32(4)16(3)30(29,42)10-9-20(25(29)45-24)44-27(40)15(2)43-28(41)17(6-8-22(36)37)31-21(35)13-19(34)26(38)39/h5,7,9,15-17,19,25,33-34,42H,6,8,10-13H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t15-,16+,17-,19-,25?,29?,30+/m0/s1
InChIKeyPDSUKRMJUOYDKF-VQYRPVLOSA-N
XLogP0.10
TPSA229.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 129200044) is (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is Cc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)C(=O)O)C3O2.
What is the InChIKey of (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PDSUKRMJUOYDKF-VQYRPVLOSA-N. The full InChI is InChI=1S/C30H38N2O13/c1-14-5-7-18(33)24-23(14)29-11-12-32(4)16(3)30(29,42)10-9-20(25(29)45-24)44-27(40)15(2)43-28(41)17(6-8-22(36)37)31-21(35)13-19(34)26(38)39/h5,7,9,15-17,19,25,33-34,42H,6,8,10-13H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t15-,16+,17-,19-,25?,29?,30+/m0/s1.
What are the key properties of (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 634.64 g/mol, XLogP of 0.10, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2S)-1-[[(4R,4aS)-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]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 129200044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).