(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one

C21H26ClNO4S2 — CID 142117376

IUPAC(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one
SMILESC[C@@H]1CC2O[C@@H]2CC/C=C/C2(Cc3c(Cl)c(O)cc(O)c3C(=O)N1)SCCCS2
InChIInChI=1S/C21H26ClNO4S2/c1-12-9-17-16(27-17)5-2-3-6-21(28-7-4-8-29-21)11-13-18(20(26)23-12)14(24)10-15(25)19(13)22/h3,6,10,12,16-17,24-25H,2,4-5,7-9,11H2,1H3,(H,23,26)/b6-3+/t12-,16-,17?/m1/s1
InChIKeyPSJMRPNQRKEJCO-OAKAXGIXSA-N
MW456.03 g/mol
LogP4.49
Rot. Bonds

About (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one

(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one (PubChem CID 142117376) has the molecular formula C21H26ClNO4S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one.

Molecular Properties

Compound Name(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one
PubChem CID142117376
Molecular FormulaC21H26ClNO4S2
Molecular Weight456.03 g/mol
Exact Mass455.10
IUPAC Name(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one
SMILESC[C@@H]1CC2O[C@@H]2CC/C=C/C2(Cc3c(Cl)c(O)cc(O)c3C(=O)N1)SCCCS2
InChIInChI=1S/C21H26ClNO4S2/c1-12-9-17-16(27-17)5-2-3-6-21(28-7-4-8-29-21)11-13-18(20(26)23-12)14(24)10-15(25)19(13)22/h3,6,10,12,16-17,24-25H,2,4-5,7-9,11H2,1H3,(H,23,26)/b6-3+/t12-,16-,17?/m1/s1
InChIKeyPSJMRPNQRKEJCO-OAKAXGIXSA-N
XLogP4.49
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one with MolForge

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Related Compounds

(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
CID 91140332
(4R,6R,8R,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 101254439
(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91572735
(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 24824662
(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione
CID 45270834
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 91383880
17,19-dihydroxy-4-methyl-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 163037258
(10E)-15-chloro-16,18-dihydroxy-12-imino-7-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraen-2-one
CID 131970414
(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one
CID 162974743
(3S,14E,17S)-10-chloro-7,9-dihydroxy-3-methyl-4,18-dioxatricyclo[15.1.1.06,11]nonadeca-6(11),7,9,14-tetraene-5,13-dione
CID 143627499
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444

Frequently Asked Questions

What is the IUPAC name of (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one?
The IUPAC name of (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one (CID 142117376) is (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one.
What is the SMILES notation for (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one?
The canonical SMILES for (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one is C[C@@H]1CC2O[C@@H]2CC/C=C/C2(Cc3c(Cl)c(O)cc(O)c3C(=O)N1)SCCCS2.
What is the InChIKey of (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one?
The InChIKey is PSJMRPNQRKEJCO-OAKAXGIXSA-N. The full InChI is InChI=1S/C21H26ClNO4S2/c1-12-9-17-16(27-17)5-2-3-6-21(28-7-4-8-29-21)11-13-18(20(26)23-12)14(24)10-15(25)19(13)22/h3,6,10,12,16-17,24-25H,2,4-5,7-9,11H2,1H3,(H,23,26)/b6-3+/t12-,16-,17?/m1/s1.
What are the key properties of (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one?
(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one has a molecular weight of 456.03 g/mol, XLogP of 4.49, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one is sourced from PubChem (CID 142117376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).