(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C18H21NO5 — CID 46928070

IUPAC(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](O)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C18H21NO5/c1-19-6-5-18-8-12(21)13(24-2)7-10(18)15(19)16(22)9-3-4-11(20)17(23)14(9)18/h3-4,7,10,15-16,20,22-23H,5-6,8H2,1-2H3/t10?,15-,16-,18-/m1/s1
InChIKeyHDCSZOPNDDCXIP-BUVKLWHRSA-N
MW331.37 g/mol
LogP1.21
Rot. Bonds1

About (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 46928070) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID46928070
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](O)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C18H21NO5/c1-19-6-5-18-8-12(21)13(24-2)7-10(18)15(19)16(22)9-3-4-11(20)17(23)14(9)18/h3-4,7,10,15-16,20,22-23H,5-6,8H2,1-2H3/t10?,15-,16-,18-/m1/s1
InChIKeyHDCSZOPNDDCXIP-BUVKLWHRSA-N
XLogP1.21
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 46928070) is (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2[C@@H]3[C@H](O)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is HDCSZOPNDDCXIP-BUVKLWHRSA-N. The full InChI is InChI=1S/C18H21NO5/c1-19-6-5-18-8-12(21)13(24-2)7-10(18)15(19)16(22)9-3-4-11(20)17(23)14(9)18/h3-4,7,10,15-16,20,22-23H,5-6,8H2,1-2H3/t10?,15-,16-,18-/m1/s1.
What are the key properties of (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 331.37 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 46928070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).