(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol

C20H19N3O4S — CID 90861509

IUPAC(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol
SMILESCS.[3H]c1c2c(nc3cc(N)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)O
InChIInChI=1S/C19H15N3O4.CH4S/c1-19(25)13-6-15-16-10(4-9-2-3-11(20)5-14(9)21-16)7-22(15)17(23)12(13)8-26-18(19)24;1-2/h2-6,25H,7-8,20H2,1H3;2H,1H3/t19-;/m0./s1/i4T;
InChIKeyATVIZUUDMYWBLA-OLOKSWMVSA-N
MW399.46 g/mol
LogP1.82
Rot. Bonds

About (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol

(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol (PubChem CID 90861509) has the molecular formula C20H19N3O4S and a molecular weight of 399.46 g/mol. Its IUPAC name is (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol.

Molecular Properties

Compound Name(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol
PubChem CID90861509
Molecular FormulaC20H19N3O4S
Molecular Weight399.46 g/mol
Exact Mass399.12
IUPAC Name(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol
SMILESCS.[3H]c1c2c(nc3cc(N)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)O
InChIInChI=1S/C19H15N3O4.CH4S/c1-19(25)13-6-15-16-10(4-9-2-3-11(20)5-14(9)21-16)7-22(15)17(23)12(13)8-26-18(19)24;1-2/h2-6,25H,7-8,20H2,1H3;2H,1H3/t19-;/m0./s1/i4T;
InChIKeyATVIZUUDMYWBLA-OLOKSWMVSA-N
XLogP1.82
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(19S)-7,19-dihydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 59072389
actinium;(19S)-7,19-dihydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 59072388
(19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 59072396
(10S)-22-amino-10-hydroxy-10-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
CID 91563080
ethane;(19S)-19-methoxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 168986578
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19R)-7-amino-19-ethyl-19-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 10433119
(19S)-6-ethenyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57082105
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 121459583
19-ethyl-7-hydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 143485013
18-ethyl-18-hydroxy-16-oxa-7-thia-3,12-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),5,9,14(19)-hexaene-13,17-dione
CID 15077099
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815

Frequently Asked Questions

What is the IUPAC name of (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol?
The IUPAC name of (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol (CID 90861509) is (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol.
What is the SMILES notation for (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol?
The canonical SMILES for (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol is CS.[3H]c1c2c(nc3cc(N)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)O.
What is the InChIKey of (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol?
The InChIKey is ATVIZUUDMYWBLA-OLOKSWMVSA-N. The full InChI is InChI=1S/C19H15N3O4.CH4S/c1-19(25)13-6-15-16-10(4-9-2-3-11(20)5-14(9)21-16)7-22(15)17(23)12(13)8-26-18(19)24;1-2/h2-6,25H,7-8,20H2,1H3;2H,1H3/t19-;/m0./s1/i4T;.
What are the key properties of (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol?
(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol has a molecular weight of 399.46 g/mol, XLogP of 1.82, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-6-amino-19-hydroxy-19-methyl-10-tritio-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;methanethiol is sourced from PubChem (CID 90861509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).