14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

C22H21NO9 — CID 162976144

IUPAC14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1c(O)cc2c3c(cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4c13)NC2=O
InChIInChI=1S/C22H21NO9/c1-30-20-13(25)6-11-15-12(23-21(11)29)4-8-2-3-9(5-10(8)16(15)20)31-22-19(28)18(27)17(26)14(7-24)32-22/h2-6,14,17-19,22,24-28H,7H2,1H3,(H,23,29)/t14-,17-,18+,19-,22-/m1/s1
InChIKeyOELDBESAYZDHRI-MAEOEUOPSA-N
MW443.41 g/mol
LogP0.45
Rot. Bonds4

About 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (PubChem CID 162976144) has the molecular formula C22H21NO9 and a molecular weight of 443.41 g/mol. Its IUPAC name is 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.

Molecular Properties

Compound Name14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
PubChem CID162976144
Molecular FormulaC22H21NO9
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Name14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1c(O)cc2c3c(cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4c13)NC2=O
InChIInChI=1S/C22H21NO9/c1-30-20-13(25)6-11-15-12(23-21(11)29)4-8-2-3-9(5-10(8)16(15)20)31-22-19(28)18(27)17(26)14(7-24)32-22/h2-6,14,17-19,22,24-28H,7H2,1H3,(H,23,29)/t14-,17-,18+,19-,22-/m1/s1
InChIKeyOELDBESAYZDHRI-MAEOEUOPSA-N
XLogP0.45
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The IUPAC name of 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (CID 162976144) is 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.
What is the SMILES notation for 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The canonical SMILES for 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is COc1c(O)cc2c3c(cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4c13)NC2=O.
What is the InChIKey of 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The InChIKey is OELDBESAYZDHRI-MAEOEUOPSA-N. The full InChI is InChI=1S/C22H21NO9/c1-30-20-13(25)6-11-15-12(23-21(11)29)4-8-2-3-9(5-10(8)16(15)20)31-22-19(28)18(27)17(26)14(7-24)32-22/h2-6,14,17-19,22,24-28H,7H2,1H3,(H,23,29)/t14-,17-,18+,19-,22-/m1/s1.
What are the key properties of 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one has a molecular weight of 443.41 g/mol, XLogP of 0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is sourced from PubChem (CID 162976144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).