(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

C62H78Cl2N4O12S2 — CID 159243297

IUPAC(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
SMILESO=C1NS(=O)(=O)C[C@@H](CO)CCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.O=C1NS(=O)(=O)C[C@H](CO)CCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/2C31H39ClN2O6S/c2*32-24-8-10-26-21(13-24)4-2-12-31(26)18-34-15-23-6-9-25(23)28(36)5-1-3-20(16-35)17-41(38,39)33-30(37)22-7-11-29(40-19-31)27(34)14-22/h2*7-8,10-11,13-14,20,23,25,28,35-36H,1-6,9,12,15-19H2,(H,33,37)/t20-,23+,25-,28+,31+;20-,23-,25+,28-,31-/m10/s1
InChIKeyKUJBZSCNZLJDMV-CKJZTXJQSA-N
MW1206.36 g/mol
LogP8.10
Rot. Bonds2

About (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

(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 (PubChem CID 159243297) has the molecular formula C62H78Cl2N4O12S2 and a molecular weight of 1206.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159243297
Molecular FormulaC62H78Cl2N4O12S2
Molecular Weight1206.36 g/mol
Exact Mass1204.44
IUPAC Name(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
SMILESO=C1NS(=O)(=O)C[C@@H](CO)CCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.O=C1NS(=O)(=O)C[C@H](CO)CCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/2C31H39ClN2O6S/c2*32-24-8-10-26-21(13-24)4-2-12-31(26)18-34-15-23-6-9-25(23)28(36)5-1-3-20(16-35)17-41(38,39)33-30(37)22-7-11-29(40-19-31)27(34)14-22/h2*7-8,10-11,13-14,20,23,25,28,35-36H,1-6,9,12,15-19H2,(H,33,37)/t20-,23+,25-,28+,31+;20-,23-,25+,28-,31-/m10/s1
InChIKeyKUJBZSCNZLJDMV-CKJZTXJQSA-N
XLogP8.10
TPSA232.34 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001206.36
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (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 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)-7-chloro-7'-hydroxy-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 157440874
(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,8'E,10'S,12'S)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.010,12.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
CID 160842040
(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
(3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-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 145026081
(3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 140926745
(3'R,4S,6'R,7'S,8'S,12'R)-7-chloro-7'-methoxy-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.18,12.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one
CID 158932926
(3'R,4S,6'R,10'Z)-7-chloro-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-10,16(25),17,19(24)-tetraene]-15'-one
CID 157203558
(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
(3'R,4S,6'R,7'S,9'Z,12'S)-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-9,16(25),17,19(24)-tetraene]-15'-one
CID 157286919
(3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',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-9,16(25),17,19(24)-tetraene]-15'-one
CID 118922906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NS(=O)(=O)C[C@@H](CO)CCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.O=C1NS(=O)(=O)C[C@H](CO)CCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.
What is the InChIKey of (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?
The InChIKey is KUJBZSCNZLJDMV-CKJZTXJQSA-N. The full InChI is InChI=1S/2C31H39ClN2O6S/c2*32-24-8-10-26-21(13-24)4-2-12-31(26)18-34-15-23-6-9-25(23)28(36)5-1-3-20(16-35)17-41(38,39)33-30(37)22-7-11-29(40-19-31)27(34)14-22/h2*7-8,10-11,13-14,20,23,25,28,35-36H,1-6,9,12,15-19H2,(H,33,37)/t20-,23+,25-,28+,31+;20-,23-,25+,28-,31-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 1206.36 g/mol, XLogP of 8.10, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159243297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).