(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol

C21H15NO3 — CID 102056041

IUPAC(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
SMILESO[C@H]1c2ccc3cc4c(ccc5ccccc54)nc3c2C2OC2[C@@H]1O
InChIInChI=1S/C21H15NO3/c23-18-13-7-5-11-9-14-12-4-2-1-3-10(12)6-8-15(14)22-17(11)16(13)20-21(25-20)19(18)24/h1-9,18-21,23-24H/t18-,19+,20?,21?/m0/s1
InChIKeyYDXYXYWIDOQJHT-KREBGBLKSA-N
MW329.36 g/mol
LogP3.39
Rot. Bonds

About (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol

(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol (PubChem CID 102056041) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol.

Molecular Properties

Compound Name(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
PubChem CID102056041
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
SMILESO[C@H]1c2ccc3cc4c(ccc5ccccc54)nc3c2C2OC2[C@@H]1O
InChIInChI=1S/C21H15NO3/c23-18-13-7-5-11-9-14-12-4-2-1-3-10(12)6-8-15(14)22-17(11)16(13)20-21(25-20)19(18)24/h1-9,18-21,23-24H/t18-,19+,20?,21?/m0/s1
InChIKeyYDXYXYWIDOQJHT-KREBGBLKSA-N
XLogP3.39
TPSA65.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(16S,18R,19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 3036728
(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 137321498
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21124222
(3R,5S,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123161
(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123160
(4S,6R,8S)-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21122826
(3S,5R,6S,7R)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254023
(3S,5R,6S,7R)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254024
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
CID 164664851
(6R,8R,10S)-17-methyl-9-oxahexacyclo[12.6.1.02,12.05,11.08,10.018,21]henicosa-1(21),2(12),3,5(11),13,15,17-heptaene-6,7-diol
CID 21125252
(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 91827184

Frequently Asked Questions

What is the IUPAC name of (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol?
The IUPAC name of (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol (CID 102056041) is (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol.
What is the SMILES notation for (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol?
The canonical SMILES for (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol is O[C@H]1c2ccc3cc4c(ccc5ccccc54)nc3c2C2OC2[C@@H]1O.
What is the InChIKey of (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol?
The InChIKey is YDXYXYWIDOQJHT-KREBGBLKSA-N. The full InChI is InChI=1S/C21H15NO3/c23-18-13-7-5-11-9-14-12-4-2-1-3-10(12)6-8-15(14)22-17(11)16(13)20-21(25-20)19(18)24/h1-9,18-21,23-24H/t18-,19+,20?,21?/m0/s1.
What are the key properties of (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol?
(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol has a molecular weight of 329.36 g/mol, XLogP of 3.39, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol is sourced from PubChem (CID 102056041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).