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 75240458

IUPAC3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3C(O)c4ccc(O)c(O)c4C2(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
InChIKeyHDCSZOPNDDCXIP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.21
Rot. Bonds1

About 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

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 75240458) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 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 Name3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID75240458
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3C(O)c4ccc(O)c(O)c4C2(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
InChIKeyHDCSZOPNDDCXIP-UHFFFAOYSA-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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Related Compounds

(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
(1R,8R,9R)-8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46927996
(1R,8R,9R,10S)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 89274460
3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123946087
8-(4-chlorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123207801
(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928140
(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 89274484
[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
CID 163519154
[(1R,8R,9S)-12-methoxy-4,8,17-trimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
CID 89274476
[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate
CID 46928072
(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886

Frequently Asked Questions

What is the IUPAC name of 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 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 75240458) is 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 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 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=CC2C3C(O)c4ccc(O)c(O)c4C2(CCN3C)CC1=O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 75240458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).