(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)

C119H157Cl6N9O16S3 — CID 158696541

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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) (PubChem CID 158696541) has the molecular formula C119H157Cl6N9O16S3 and a molecular weight of 2278.53 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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).

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)
• PubChem CID: 158696541
• Molecular Formula: C119H157Cl6N9O16S3
• Molecular Weight: 2278.53 g/mol
• Exact Mass: 2273.90
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@H](C2OCC(N4CC(Cl)C4)CO2)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@H](C2OCC(N4CC(Cl)C4)CO2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(Cl)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/2C40H53Cl2N3O5S.C39H51Cl2N3O6S/c2*1-25-6-4-8-34(39-48-21-32(22-49-39)44-19-31(42)20-44)33-12-9-29(33)18-45-23-40(15-5-7-27-16-30(41)11-13-35(27)40)24-50-37-14-10-28(17-36(37)45)38(46)43-51(3,47)26(25)2;1-24-5-3-7-33(38-48-20-31(21-49-38)43-18-30(41)19-43)32-11-8-28(32)17-44-22-39(14-4-6-26-15-29(40)10-12-34(26)39)23-50-36-13-9-27(16-35(36)44)37(45)42-51(46,47)25(24)2/h2*10-11,13-14,16-17,25-26,29,31-34,39H,3-9,12,15,18-24H2,1-2H3,(H,43,46,47);9-10,12-13,15-16,24-25,28,30-33,38H,3-8,11,14,17-23H2,1-2H3,(H,42,45)/t2*25-,26+,29-,32?,33+,34+,39?,40-,51?;24-,25+,28-,31?,32+,33-,38?,39-/m000/s1
• InChIKey: IHAAOLNCIFBMLJ-HQFICCJUSA-N
• XLogP: 19.77
• TPSA: 258.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2278.53
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)?

The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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 158696541) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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).

What is the SMILES notation for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)?

The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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) is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@H](C2OCC(N4CC(Cl)C4)CO2)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@H](C2OCC(N4CC(Cl)C4)CO2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(Cl)C3)CO2)[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,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)?

The InChIKey is IHAAOLNCIFBMLJ-HQFICCJUSA-N. The full InChI is InChI=1S/2C40H53Cl2N3O5S.C39H51Cl2N3O6S/c2*1-25-6-4-8-34(39-48-21-32(22-49-39)44-19-31(42)20-44)33-12-9-29(33)18-45-23-40(15-5-7-27-16-30(41)11-13-35(27)40)24-50-37-14-10-28(17-36(37)45)38(46)43-51(3,47)26(25)2;1-24-5-3-7-33(38-48-20-31(21-49-38)43-18-30(41)19-43)32-11-8-28(32)17-44-22-39(14-4-6-26-15-29(40)10-12-34(26)39)23-50-36-13-9-27(16-35(36)44)37(45)42-51(46,47)25(24)2/h2*10-11,13-14,16-17,25-26,29,31-34,39H,3-9,12,15,18-24H2,1-2H3,(H,43,46,47);9-10,12-13,15-16,24-25,28,30-33,38H,3-8,11,14,17-23H2,1-2H3,(H,42,45)/t2*25-,26+,29-,32?,33+,34+,39?,40-,51?;24-,25+,28-,31?,32+,33-,38?,39-/m000/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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)?

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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) has a molecular weight of 2278.53 g/mol, XLogP of 19.77, 6 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-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-16(25),17,19(24)-triene]-15'-one;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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) is sourced from PubChem (CID 158696541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).