(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one

C33H43ClN2O3S — CID 142443624

IUPAC(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one
SMILESCCC1C(O)/C=C/CC(C)C(C)SNC(=O)c2ccc3c(c2)N(CC1C)CC1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C33H43ClN2O3S/c1-5-27-22(3)18-36-19-33(15-7-9-24-16-26(34)12-13-28(24)33)20-39-31-14-11-25(17-29(31)36)32(38)35-40-23(4)21(2)8-6-10-30(27)37/h6,10-14,16-17,21-23,27,30,37H,5,7-9,15,18-20H2,1-4H3,(H,35,38)/b10-6+
InChIKeyMSXNWNNDXXYUOU-UXBLZVDNSA-N
MW583.24 g/mol
LogP7.20
Rot. Bonds1

About (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one

(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one (PubChem CID 142443624) has the molecular formula C33H43ClN2O3S and a molecular weight of 583.24 g/mol. Its IUPAC name is (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one.

Molecular Properties

Compound Name(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one
PubChem CID142443624
Molecular FormulaC33H43ClN2O3S
Molecular Weight583.24 g/mol
Exact Mass582.27
IUPAC Name(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one
SMILESCCC1C(O)/C=C/CC(C)C(C)SNC(=O)c2ccc3c(c2)N(CC1C)CC1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C33H43ClN2O3S/c1-5-27-22(3)18-36-19-33(15-7-9-24-16-26(34)12-13-28(24)33)20-39-31-14-11-25(17-29(31)36)32(38)35-40-23(4)21(2)8-6-10-30(27)37/h6,10-14,16-17,21-23,27,30,37H,5,7-9,15,18-20H2,1-4H3,(H,35,38)/b10-6+
InChIKeyMSXNWNNDXXYUOU-UXBLZVDNSA-N
XLogP7.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.24
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one with MolForge

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Related Compounds

(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol
CID 142443623
(8'E)-7-chloro-7'-hydroxy-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;propan-1-ol
CID 142442916
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 126732485
(3R,4R,5S,6E,20S)-7'-chloro-4-ethyl-5-hydroxy-3,9,9-trimethyl-11,11-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one
CID 126548907
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 126732541
(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 140926795
(3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 162455825
(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methyl-12'-(thiophen-2-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 162456020
(3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 162456647
(3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-7'-hydroxy-6',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 162456397
(3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
CID 162456780
(8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 137398506

Frequently Asked Questions

What is the IUPAC name of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?
The IUPAC name of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one (CID 142443624) is (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one.
What is the SMILES notation for (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?
The canonical SMILES for (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one is CCC1C(O)/C=C/CC(C)C(C)SNC(=O)c2ccc3c(c2)N(CC1C)CC1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?
The InChIKey is MSXNWNNDXXYUOU-UXBLZVDNSA-N. The full InChI is InChI=1S/C33H43ClN2O3S/c1-5-27-22(3)18-36-19-33(15-7-9-24-16-26(34)12-13-28(24)33)20-39-31-14-11-25(17-29(31)36)32(38)35-40-23(4)21(2)8-6-10-30(27)37/h6,10-14,16-17,21-23,27,30,37H,5,7-9,15,18-20H2,1-4H3,(H,35,38)/b10-6+.
What are the key properties of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one?
(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one has a molecular weight of 583.24 g/mol, XLogP of 7.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one is sourced from PubChem (CID 142443624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).