(3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one

C192H228Cl4N8O24S4Si4 — CID 159348201

IUPAC(3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one
SMILESC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/4C48H57ClN2O6SSi/c4*1-33-26-34(30-57-59(47(2,3)4,39-13-7-5-8-14-39)40-15-9-6-10-16-40)17-23-44(52)41-21-18-37(41)29-51-31-48(25-11-12-35-27-38(49)20-22-42(35)48)32-56-45-24-19-36(28-43(45)51)46(53)50-58(33,54)55/h4*5-10,13-17,19-20,22-24,27-28,33-34,37,41,44,52H,11-12,18,21,25-26,29-32H2,1-4H3,(H,50,53)/b4*23-17+/t33-,34+,37+,41-,44+,48+;33-,34+,37-,41+,44-,48-;33-,34-,37+,41-,44+,48+;33-,34-,37-,41+,44-,48-/m1010/s1
InChIKeyLGZLIWXUJFRSAB-DKKHYJOZSA-N
MW3414.39 g/mol
LogP31.20
Rot. Bonds20

About (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 159348201) has the molecular formula C192H228Cl4N8O24S4Si4 and a molecular weight of 3414.39 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one
PubChem CID159348201
Molecular FormulaC192H228Cl4N8O24S4Si4
Molecular Weight3414.39 g/mol
Exact Mass3409.36
IUPAC Name(3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one
SMILESC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/4C48H57ClN2O6SSi/c4*1-33-26-34(30-57-59(47(2,3)4,39-13-7-5-8-14-39)40-15-9-6-10-16-40)17-23-44(52)41-21-18-37(41)29-51-31-48(25-11-12-35-27-38(49)20-22-42(35)48)32-56-45-24-19-36(28-43(45)51)46(53)50-58(33,54)55/h4*5-10,13-17,19-20,22-24,27-28,33-34,37,41,44,52H,11-12,18,21,25-26,29-32H2,1-4H3,(H,50,53)/b4*23-17+/t33-,34+,37+,41-,44+,48+;33-,34+,37-,41+,44-,48-;33-,34-,37+,41-,44+,48+;33-,34-,37-,41+,44-,48-/m1010/s1
InChIKeyLGZLIWXUJFRSAB-DKKHYJOZSA-N
XLogP31.20
TPSA420.68 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms236
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003414.39
LogP ≤ 531.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one (CID 159348201) is (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one is C[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)/C=C/[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,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one?
The InChIKey is LGZLIWXUJFRSAB-DKKHYJOZSA-N. The full InChI is InChI=1S/4C48H57ClN2O6SSi/c4*1-33-26-34(30-57-59(47(2,3)4,39-13-7-5-8-14-39)40-15-9-6-10-16-40)17-23-44(52)41-21-18-37(41)29-51-31-48(25-11-12-35-27-38(49)20-22-42(35)48)32-56-45-24-19-36(28-43(45)51)46(53)50-58(33,54)55/h4*5-10,13-17,19-20,22-24,27-28,33-34,37,41,44,52H,11-12,18,21,25-26,29-32H2,1-4H3,(H,50,53)/b4*23-17+/t33-,34+,37+,41-,44+,48+;33-,34+,37-,41+,44-,48-;33-,34-,37+,41-,44+,48+;33-,34-,37-,41+,44-,48-/m1010/s1.
What are the key properties of (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one?
(3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 3414.39 g/mol, XLogP of 31.20, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,8'E,10'R,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'R,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,10'S,12'R)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 159348201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).