CID 161109364

C217H276Cl6N20O27S6 — CID 161109364

IUPAC—
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cc2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cc2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(CCC[C@H](C)[C@H]1C)CO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@]2(CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C38H49ClN4O4S.2C37H47ClN4O5S.C34H43ClN2O4S.C33H41ClN2O5S/c2*1-25-7-5-16-38(45,21-35-40-17-18-42(35)3)32-12-9-29(32)22-43-23-37(15-6-8-27-19-30(39)11-13-31(27)37)24-47-34-14-10-28(20-33(34)43)36(44)41-48(4,46)26(25)2;2*1-24-6-4-15-37(44,20-34-39-16-17-41(34)3)31-11-8-28(31)21-42-22-36(14-5-7-26-18-29(38)10-12-30(26)36)23-47-33-13-9-27(19-32(33)42)35(43)40-48(45,46)25(24)2;1-22-6-4-15-34(21-41-34)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)20-40-31-13-9-25(17-30(31)37)32(38)36-42(3,39)23(22)2;1-21-5-3-14-33(20-41-33)28-10-7-25(28)17-36-18-32(13-4-6-23-15-26(34)9-11-27(23)32)19-40-30-12-8-24(16-29(30)36)31(37)35-42(38,39)22(21)2/h2*10-11,13-14,17-20,25-26,29,32,45H,4-9,12,15-16,21-24H2,1-3H3,(H,41,44,46);2*9-10,12-13,16-19,24-25,28,31,44H,4-8,11,14-15,20-23H2,1-3H3,(H,40,43);9-10,12-13,16-17,22-23,26,29H,3-8,11,14-15,18-21H2,1-2H3,(H,36,38,39);8-9,11-12,15-16,21-22,25,28H,3-7,10,13-14,17-20H2,1-2H3,(H,35,37)/t2*25-,26+,29-,32+,37-,38-,48?;2*24-,25+,28-,31+,36-,37+;22-,23+,26-,29+,33-,34+,42?;21-,22+,25-,28+,32-,33-/m000000/s1
InChIKeyUJMJJCLMRBXBPT-GHAOFYSQSA-N
MW4001.83 g/mol
LogP35.92
Rot. Bonds8

About CID 161109364

CID 161109364 (PubChem CID 161109364) has the molecular formula C217H276Cl6N20O27S6 and a molecular weight of 4001.83 g/mol.

Molecular Properties

Compound NameCID 161109364
PubChem CID161109364
Molecular FormulaC217H276Cl6N20O27S6
Molecular Weight4001.83 g/mol
Exact Mass3995.73
IUPAC Name—
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cc2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cc2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(CCC[C@H](C)[C@H]1C)CO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@]2(CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/2C38H49ClN4O4S.2C37H47ClN4O5S.C34H43ClN2O4S.C33H41ClN2O5S/c2*1-25-7-5-16-38(45,21-35-40-17-18-42(35)3)32-12-9-29(32)22-43-23-37(15-6-8-27-19-30(39)11-13-31(27)37)24-47-34-14-10-28(20-33(34)43)36(44)41-48(4,46)26(25)2;2*1-24-6-4-15-37(44,20-34-39-16-17-41(34)3)31-11-8-28(31)21-42-22-36(14-5-7-26-18-29(38)10-12-30(26)36)23-47-33-13-9-27(19-32(33)42)35(43)40-48(45,46)25(24)2;1-22-6-4-15-34(21-41-34)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)20-40-31-13-9-25(17-30(31)37)32(38)36-42(3,39)23(22)2;1-21-5-3-14-33(20-41-33)28-10-7-25(28)17-36-18-32(13-4-6-23-15-26(34)9-11-27(23)32)19-40-30-12-8-24(16-29(30)36)31(37)35-42(38,39)22(21)2/h2*10-11,13-14,17-20,25-26,29,32,45H,4-9,12,15-16,21-24H2,1-3H3,(H,41,44,46);2*9-10,12-13,16-19,24-25,28,31,44H,4-8,11,14-15,20-23H2,1-3H3,(H,40,43);9-10,12-13,16-17,22-23,26,29H,3-8,11,14-15,18-21H2,1-2H3,(H,36,38,39);8-9,11-12,15-16,21-22,25,28H,3-7,10,13-14,17-20H2,1-2H3,(H,35,37)/t2*25-,26+,29-,32+,37-,38-,48?;2*24-,25+,28-,31+,36-,37+;22-,23+,26-,29+,33-,34+,42?;21-,22+,25-,28+,32-,33-/m000000/s1
InChIKeyUJMJJCLMRBXBPT-GHAOFYSQSA-N
XLogP35.92
TPSA580.31 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds8
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004001.83
LogP ≤ 535.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

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Related Compounds

tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-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,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 158666916
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-(methylsulfonylmethyl)-13'-oxospiro[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'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylimidazol-2-yl)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;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(methylsulfonylmethyl)-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'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-7'-(3-methoxypropyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159125462
CID 162080827
CID 162080827
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 155926696
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(pyrazol-1-ylmethyl)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 158005145
CID 158966204
CID 158966204
2-[(3'R,4S,6'R,7'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]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,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]-7'-yl]acetic acid
CID 158666409
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(3,3-difluoroazetidin-1-yl)methyl]-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 157247858
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-pyrimidin-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 158060006
2-[(3'R,4S,6'R,7'R,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]-7'-yl]acetonitrile
CID 138668571
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxobutyl)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 147713979
2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13',15'-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'-yl]acetonitrile;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13',15'-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'-yl]acetonitrile;2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13',15'-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'-yl]-N,N-dimethylacetamide;2-[(3'R,4S,6'R,7'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]-7'-yl]acetonitrile
CID 158887617

Frequently Asked Questions

What is the IUPAC name of CID 161109364?
The IUPAC name of CID 161109364 (CID 161109364) is not available.
What is the SMILES notation for CID 161109364?
The canonical SMILES for CID 161109364 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cc2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(Cc2nccn2C)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(CCC[C@H](C)[C@H]1C)CO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@]2(CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of CID 161109364?
The InChIKey is UJMJJCLMRBXBPT-GHAOFYSQSA-N. The full InChI is InChI=1S/2C38H49ClN4O4S.2C37H47ClN4O5S.C34H43ClN2O4S.C33H41ClN2O5S/c2*1-25-7-5-16-38(45,21-35-40-17-18-42(35)3)32-12-9-29(32)22-43-23-37(15-6-8-27-19-30(39)11-13-31(27)37)24-47-34-14-10-28(20-33(34)43)36(44)41-48(4,46)26(25)2;2*1-24-6-4-15-37(44,20-34-39-16-17-41(34)3)31-11-8-28(31)21-42-22-36(14-5-7-26-18-29(38)10-12-30(26)36)23-47-33-13-9-27(19-32(33)42)35(43)40-48(45,46)25(24)2;1-22-6-4-15-34(21-41-34)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)20-40-31-13-9-25(17-30(31)37)32(38)36-42(3,39)23(22)2;1-21-5-3-14-33(20-41-33)28-10-7-25(28)17-36-18-32(13-4-6-23-15-26(34)9-11-27(23)32)19-40-30-12-8-24(16-29(30)36)31(37)35-42(38,39)22(21)2/h2*10-11,13-14,17-20,25-26,29,32,45H,4-9,12,15-16,21-24H2,1-3H3,(H,41,44,46);2*9-10,12-13,16-19,24-25,28,31,44H,4-8,11,14-15,20-23H2,1-3H3,(H,40,43);9-10,12-13,16-17,22-23,26,29H,3-8,11,14-15,18-21H2,1-2H3,(H,36,38,39);8-9,11-12,15-16,21-22,25,28H,3-7,10,13-14,17-20H2,1-2H3,(H,35,37)/t2*25-,26+,29-,32+,37-,38-,48?;2*24-,25+,28-,31+,36-,37+;22-,23+,26-,29+,33-,34+,42?;21-,22+,25-,28+,32-,33-/m000000/s1.
What are the key properties of CID 161109364?
CID 161109364 has a molecular weight of 4001.83 g/mol, XLogP of 35.92, 8 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161109364 is sourced from PubChem (CID 161109364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).