(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C42H39NO6 — CID 163170331

IUPAC(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCc2ccccc2)c1O
InChIInChI=1S/C42H39NO6/c1-47-38-23-37-33(22-36(45)42(49-37)29-18-27(41(46)39(20-29)48-2)10-8-24-6-4-3-5-7-24)34-19-28(32-21-30(44)11-12-31(32)40(34)38)17-25-9-13-35-26(16-25)14-15-43-35/h3-7,9,11-14,16,18,20-21,23,28,36,42,44-46H,8,10,15,17,19,22H2,1-2H3/t28-,36-,42-/m1/s1
InChIKeyVCOUZDFBEJQUMJ-NWXFCMQCSA-N
MW653.78 g/mol
LogP5.90
Rot. Bonds8

About (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 163170331) has the molecular formula C42H39NO6 and a molecular weight of 653.78 g/mol. Its IUPAC name is (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID163170331
Molecular FormulaC42H39NO6
Molecular Weight653.78 g/mol
Exact Mass653.28
IUPAC Name(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCc2ccccc2)c1O
InChIInChI=1S/C42H39NO6/c1-47-38-23-37-33(22-36(45)42(49-37)29-18-27(41(46)39(20-29)48-2)10-8-24-6-4-3-5-7-24)34-19-28(32-21-30(44)11-12-31(32)40(34)38)17-25-9-13-35-26(16-25)14-15-43-35/h3-7,9,11-14,16,18,20-21,23,28,36,42,44-46H,8,10,15,17,19,22H2,1-2H3/t28-,36-,42-/m1/s1
InChIKeyVCOUZDFBEJQUMJ-NWXFCMQCSA-N
XLogP5.90
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 163170331) is (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCc2ccccc2)c1O.
What is the InChIKey of (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is VCOUZDFBEJQUMJ-NWXFCMQCSA-N. The full InChI is InChI=1S/C42H39NO6/c1-47-38-23-37-33(22-36(45)42(49-37)29-18-27(41(46)39(20-29)48-2)10-8-24-6-4-3-5-7-24)34-19-28(32-21-30(44)11-12-31(32)40(34)38)17-25-9-13-35-26(16-25)14-15-43-35/h3-7,9,11-14,16,18,20-21,23,28,36,42,44-46H,8,10,15,17,19,22H2,1-2H3/t28-,36-,42-/m1/s1.
What are the key properties of (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 653.78 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 163170331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).