(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C31H35NO10 — CID 162978529

IUPAC(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc2c(cc1O)CCN1[C@H](Cc3ccc(O)cc3)c3c(ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3O)C[C@@H]21
InChIInChI=1S/C31H35NO10/c1-40-24-13-19-16(12-22(24)35)8-9-32-20(19)11-17-4-7-23(41-31-30(39)29(38)28(37)25(14-33)42-31)27(36)26(17)21(32)10-15-2-5-18(34)6-3-15/h2-7,12-13,20-21,25,28-31,33-39H,8-11,14H2,1H3/t20-,21+,25-,28-,29-,30-,31+/m0/s1
InChIKeySCJLGBAVPLFZDO-WBDHLVPXSA-N
MW581.62 g/mol
LogP1.43
Rot. Bonds6

About (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162978529) has the molecular formula C31H35NO10 and a molecular weight of 581.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162978529
Molecular FormulaC31H35NO10
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc2c(cc1O)CCN1[C@H](Cc3ccc(O)cc3)c3c(ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3O)C[C@@H]21
InChIInChI=1S/C31H35NO10/c1-40-24-13-19-16(12-22(24)35)8-9-32-20(19)11-17-4-7-23(41-31-30(39)29(38)28(37)25(14-33)42-31)27(36)26(17)21(32)10-15-2-5-18(34)6-3-15/h2-7,12-13,20-21,25,28-31,33-39H,8-11,14H2,1H3/t20-,21+,25-,28-,29-,30-,31+/m0/s1
InChIKeySCJLGBAVPLFZDO-WBDHLVPXSA-N
XLogP1.43
TPSA172.54 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 51.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-[[(8R,13aS)-3,10-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162957599
2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol
CID 162949254
(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000341
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58586554
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 23757184
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162978529) is (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc2c(cc1O)CCN1[C@H](Cc3ccc(O)cc3)c3c(ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3O)C[C@@H]21.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SCJLGBAVPLFZDO-WBDHLVPXSA-N. The full InChI is InChI=1S/C31H35NO10/c1-40-24-13-19-16(12-22(24)35)8-9-32-20(19)11-17-4-7-23(41-31-30(39)29(38)28(37)25(14-33)42-31)27(36)26(17)21(32)10-15-2-5-18(34)6-3-15/h2-7,12-13,20-21,25,28-31,33-39H,8-11,14H2,1H3/t20-,21+,25-,28-,29-,30-,31+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 581.62 g/mol, XLogP of 1.43, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162978529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).