(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

C34H46ClN3O5S — CID 175853268

IUPAC(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
SMILESCC1C[C@H](N(C)C)C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C
InChIInChI=1S/C34H46ClN3O5S/c1-21-14-27(37(3)4)17-31(39)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-32-12-8-24(16-30(32)38)33(40)36-44(41,42)22(21)2/h8-9,11-12,15-16,21-22,25,27-28,31,39H,5-7,10,13-14,17-20H2,1-4H3,(H,36,40)/t21?,22-,25+,27+,28-,31+,34+/m1/s1
InChIKeyJBZMOUHNDFAFBG-UEZREWEDSA-N
MW644.28 g/mol
LogP5.01
Rot. Bonds1

About (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

(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 (PubChem CID 175853268) has the molecular formula C34H46ClN3O5S and a molecular weight of 644.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175853268
Molecular FormulaC34H46ClN3O5S
Molecular Weight644.28 g/mol
Exact Mass643.28
IUPAC Name(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
SMILESCC1C[C@H](N(C)C)C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C
InChIInChI=1S/C34H46ClN3O5S/c1-21-14-27(37(3)4)17-31(39)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-32-12-8-24(16-30(32)38)33(40)36-44(41,42)22(21)2/h8-9,11-12,15-16,21-22,25,27-28,31,39H,5-7,10,13-14,17-20H2,1-4H3,(H,36,40)/t21?,22-,25+,27+,28-,31+,34+/m1/s1
InChIKeyJBZMOUHNDFAFBG-UEZREWEDSA-N
XLogP5.01
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.28
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,9'R,11'S,12'R)-7-chloro-9'-(dimethylamino)-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]-7',15'-dione;(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-9'-(dimethylamino)-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]-7',15'-dione
CID 161009021
(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
dimethyl 2-[(3'R,4S,6'R,7'R,9'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-9'-yl]propanedioate
CID 161162950
(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
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 142532414
(3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-hydroxy-10',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-8,16(25),17,19(24)-tetraene]-15'-one
CID 162456261
(3'R,4S,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 175725510
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 158994109
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]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 154614732
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11'-hydroxy-7'-methoxy-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 157060027

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C[C@H](N(C)C)C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is JBZMOUHNDFAFBG-UEZREWEDSA-N. The full InChI is InChI=1S/C34H46ClN3O5S/c1-21-14-27(37(3)4)17-31(39)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-32-12-8-24(16-30(32)38)33(40)36-44(41,42)22(21)2/h8-9,11-12,15-16,21-22,25,27-28,31,39H,5-7,10,13-14,17-20H2,1-4H3,(H,36,40)/t21?,22-,25+,27+,28-,31+,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 644.28 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175853268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).