9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol

C22H24NO4P — CID 143045664

IUPAC9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol
SMILESCN1Cc2c(ccc3c2P(C)COC3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIInChI=1S/C22H24NO4P/c1-23-8-16-14(4-3-12-9-25-11-28(2)22(12)16)20-17(24)5-13-6-18-19(27-10-26-18)7-15(13)21(20)23/h3-4,6-7,17,20-21,24H,5,8-11H2,1-2H3
InChIKeyASNIJLFQWQUJSV-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.83
Rot. Bonds

About 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol

9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol (PubChem CID 143045664) has the molecular formula C22H24NO4P and a molecular weight of 397.41 g/mol. Its IUPAC name is 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol.

Molecular Properties

Compound Name9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol
PubChem CID143045664
Molecular FormulaC22H24NO4P
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol
SMILESCN1Cc2c(ccc3c2P(C)COC3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIInChI=1S/C22H24NO4P/c1-23-8-16-14(4-3-12-9-25-11-28(2)22(12)16)20-17(24)5-13-6-18-19(27-10-26-18)7-15(13)21(20)23/h3-4,6-7,17,20-21,24H,5,8-11H2,1-2H3
InChIKeyASNIJLFQWQUJSV-UHFFFAOYSA-N
XLogP2.83
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol with MolForge

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Related Compounds

(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol;hydrate
CID 6420008
acetylene;24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
CID 142185431
1,12-dimethyl-2-propyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
CID 143045665
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,15-diol
CID 162989599
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 3637402
(1S,12S,13S,23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 125180753
(1S,12S,13R)-12-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene
CID 10905030
(1S,12S,13R)-24-methyl-24-oxido-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
CID 21153655
6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 162812198
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
(1R,12R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-1-ol
CID 101148425
23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-1-ol
CID 85402438

Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol?
The IUPAC name of 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol (CID 143045664) is 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol.
What is the SMILES notation for 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol?
The canonical SMILES for 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol is CN1Cc2c(ccc3c2P(C)COC3)C2C(O)Cc3cc4c(cc3C21)OCO4.
What is the InChIKey of 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol?
The InChIKey is ASNIJLFQWQUJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO4P/c1-23-8-16-14(4-3-12-9-25-11-28(2)22(12)16)20-17(24)5-13-6-18-19(27-10-26-18)7-15(13)21(20)23/h3-4,6-7,17,20-21,24H,5,8-11H2,1-2H3.
What are the key properties of 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol?
9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol has a molecular weight of 397.41 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-7,18,20-trioxa-13-aza-9-phosphahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-2(11),3,5(10),15,17(21),22-hexaen-25-ol is sourced from PubChem (CID 143045664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).