(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol

C21H21NO4 — CID 70191601

IUPAC(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol
SMILESCN1CC[C@@]23c4c5c(O)c6ccccc6c4C[C@@H]1[C@@H]2C=CC(O)(O)[C@@H]3O5
InChIInChI=1S/C21H21NO4/c1-22-9-8-20-14-6-7-21(24,25)19(20)26-18-16(20)13(10-15(14)22)11-4-2-3-5-12(11)17(18)23/h2-7,14-15,19,23-25H,8-10H2,1H3/t14-,15+,19+,20-/m0/s1
InChIKeyLNJRRJQUAXINPL-BWMZKYQQSA-N
MW351.40 g/mol
LogP1.67
Rot. Bonds

About (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol

(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol (PubChem CID 70191601) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol.

Molecular Properties

Compound Name(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol
PubChem CID70191601
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol
SMILESCN1CC[C@@]23c4c5c(O)c6ccccc6c4C[C@@H]1[C@@H]2C=CC(O)(O)[C@@H]3O5
InChIInChI=1S/C21H21NO4/c1-22-9-8-20-14-6-7-21(24,25)19(20)26-18-16(20)13(10-15(14)22)11-4-2-3-5-12(11)17(18)23/h2-7,14-15,19,23-25H,8-10H2,1H3/t14-,15+,19+,20-/m0/s1
InChIKeyLNJRRJQUAXINPL-BWMZKYQQSA-N
XLogP1.67
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol?
The IUPAC name of (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol (CID 70191601) is (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol.
What is the SMILES notation for (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol?
The canonical SMILES for (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol is CN1CC[C@@]23c4c5c(O)c6ccccc6c4C[C@@H]1[C@@H]2C=CC(O)(O)[C@@H]3O5.
What is the InChIKey of (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol?
The InChIKey is LNJRRJQUAXINPL-BWMZKYQQSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-9-8-20-14-6-7-21(24,25)19(20)26-18-16(20)13(10-15(14)22)11-4-2-3-5-12(11)17(18)23/h2-7,14-15,19,23-25H,8-10H2,1H3/t14-,15+,19+,20-/m0/s1.
What are the key properties of (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol?
(3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol has a molecular weight of 351.40 g/mol, XLogP of 1.67, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8R,12R)-4-methyl-13-oxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.016,21]docosa-1(22),9,14,16,18,20-hexaene-11,11,15-triol is sourced from PubChem (CID 70191601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).