(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C33H43ClN2O5S — CID 158736304

IUPAC(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
SMILESCC(C)[C@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C33H43ClN2O5S/c1-21(2)31-8-4-3-7-29(37)26-12-9-24(26)18-36-19-33(15-5-6-22-16-25(34)11-13-27(22)33)20-41-30-14-10-23(17-28(30)36)32(38)35-42(31,39)40/h10-11,13-14,16-17,21,24,26,29,31,37H,3-9,12,15,18-20H2,1-2H3,(H,35,38)/t24-,26+,29-,31+,33-/m0/s1
InChIKeyJKPLRZIKTRTPSX-ISBXFYRFSA-N
MW615.24 g/mol
LogP5.86
Rot. Bonds1

About (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 158736304) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
PubChem CID158736304
Molecular FormulaC33H43ClN2O5S
Molecular Weight615.24 g/mol
Exact Mass614.26
IUPAC Name(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
SMILESCC(C)[C@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C33H43ClN2O5S/c1-21(2)31-8-4-3-7-29(37)26-12-9-24(26)18-36-19-33(15-5-6-22-16-25(34)11-13-27(22)33)20-41-30-14-10-23(17-28(30)36)32(38)35-42(31,39)40/h10-11,13-14,16-17,21,24,26,29,31,37H,3-9,12,15,18-20H2,1-2H3,(H,35,38)/t24-,26+,29-,31+,33-/m0/s1
InChIKeyJKPLRZIKTRTPSX-ISBXFYRFSA-N
XLogP5.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.24
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 158734171
(3'R,4S,6'R,7'S,9'E,12'S,13'R)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one;(3'R,4S,6'R,7'S,9'E,12'S,13'S)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 159052668
(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen
CID 161144628
(3'R,4S,6'R,7'R,9'R)-7-chloro-7'-hydroxy-9'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 161359034
(3'R,4S,6'R,7'S,11'S)-7-chloro-7'-hydroxy-11'-(hydroxymethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'R)-7-chloro-7'-hydroxy-11'-(hydroxymethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159243297
(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-9'-(dimethylamino)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 161384274
(4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 166674418
(3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-9'-(dimethylamino)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 175853268
(3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one
CID 157450756
(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732567
(3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 162455662
(3R,6R,7R,8Z,11R,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732644

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 158736304) is (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is CC(C)[C@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The InChIKey is JKPLRZIKTRTPSX-ISBXFYRFSA-N. The full InChI is InChI=1S/C33H43ClN2O5S/c1-21(2)31-8-4-3-7-29(37)26-12-9-24(26)18-36-19-33(15-5-6-22-16-25(34)11-13-27(22)33)20-41-30-14-10-23(17-28(30)36)32(38)35-42(31,39)40/h10-11,13-14,16-17,21,24,26,29,31,37H,3-9,12,15,18-20H2,1-2H3,(H,35,38)/t24-,26+,29-,31+,33-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 615.24 g/mol, XLogP of 5.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 158736304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).