(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one

C39H43NO8 — CID 162839048

IUPAC(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one
SMILESNCOc1cc(CCC(=O)C[C@H](O)[C@@H]2CC[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O
InChIInChI=1S/C39H43NO8/c40-22-48-35-17-24(10-14-32(35)43)9-12-29(42)19-33(44)30-13-11-26-18-27(15-23-5-2-1-3-6-23)36(30)31-20-34(45)38(46)39(37(26)31)47-21-25-7-4-8-28(41)16-25/h1-8,10,14,16-17,20,26-27,30,33,36,41,43-46H,9,11-13,15,18-19,21-22,40H2/t26-,27-,30-,33-,36-/m0/s1
InChIKeyYCTJEUSRPRQBBS-ZWCNPRETSA-N
MW653.77 g/mol
LogP6.18
Rot. Bonds13

About (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one

(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one (PubChem CID 162839048) has the molecular formula C39H43NO8 and a molecular weight of 653.77 g/mol. Its IUPAC name is (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one.

Molecular Properties

Compound Name(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one
PubChem CID162839048
Molecular FormulaC39H43NO8
Molecular Weight653.77 g/mol
Exact Mass653.30
IUPAC Name(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one
SMILESNCOc1cc(CCC(=O)C[C@H](O)[C@@H]2CC[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O
InChIInChI=1S/C39H43NO8/c40-22-48-35-17-24(10-14-32(35)43)9-12-29(42)19-33(44)30-13-11-26-18-27(15-23-5-2-1-3-6-23)36(30)31-20-34(45)38(46)39(37(26)31)47-21-25-7-4-8-28(41)16-25/h1-8,10,14,16-17,20,26-27,30,33,36,41,43-46H,9,11-13,15,18-19,21-22,40H2/t26-,27-,30-,33-,36-/m0/s1
InChIKeyYCTJEUSRPRQBBS-ZWCNPRETSA-N
XLogP6.18
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one?
The IUPAC name of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one (CID 162839048) is (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one.
What is the SMILES notation for (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one?
The canonical SMILES for (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one is NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2CC[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O.
What is the InChIKey of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one?
The InChIKey is YCTJEUSRPRQBBS-ZWCNPRETSA-N. The full InChI is InChI=1S/C39H43NO8/c40-22-48-35-17-24(10-14-32(35)43)9-12-29(42)19-33(44)30-13-11-26-18-27(15-23-5-2-1-3-6-23)36(30)31-20-34(45)38(46)39(37(26)31)47-21-25-7-4-8-28(41)16-25/h1-8,10,14,16-17,20,26-27,30,33,36,41,43-46H,9,11-13,15,18-19,21-22,40H2/t26-,27-,30-,33-,36-/m0/s1.
What are the key properties of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one?
(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one has a molecular weight of 653.77 g/mol, XLogP of 6.18, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one is sourced from PubChem (CID 162839048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).