(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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

C41H55Cl2N3O7S — CID 155640432

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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 (PubChem CID 155640432) has the molecular formula C41H55Cl2N3O7S and a molecular weight of 804.88 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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
• PubChem CID: 155640432
• Molecular Formula: C41H55Cl2N3O7S
• Molecular Weight: 804.88 g/mol
• Exact Mass: 803.31
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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
• SMILES: C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(CO)(CCl)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C41H55Cl2N3O7S/c1-26-5-3-7-34(39-51-18-32(19-52-39)46-21-40(20-42,22-46)24-47)33-11-8-30(33)17-45-23-41(14-4-6-28-15-31(43)10-12-35(28)41)25-53-37-13-9-29(16-36(37)45)38(48)44-54(49,50)27(26)2/h9-10,12-13,15-16,26-27,30,32-34,39,47H,3-8,11,14,17-25H2,1-2H3,(H,44,48)/t26-,27+,30-,32?,33+,34-,39?,41-/m0/s1
• InChIKey: JHHWIRZITBGELK-POXCWVRISA-N
• XLogP: 6.00
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.88
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(chloromethyl)-3-(hydroxymethyl)azetidin-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?

The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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 (CID 155640432) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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.

What is the SMILES notation for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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?

The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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 is C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(CO)(CCl)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-(chloromethyl)-3-(hydroxymethyl)azetidin-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?

The InChIKey is JHHWIRZITBGELK-POXCWVRISA-N. The full InChI is InChI=1S/C41H55Cl2N3O7S/c1-26-5-3-7-34(39-51-18-32(19-52-39)46-21-40(20-42,22-46)24-47)33-11-8-30(33)17-45-23-41(14-4-6-28-15-31(43)10-12-35(28)41)25-53-37-13-9-29(16-36(37)45)38(48)44-54(49,50)27(26)2/h9-10,12-13,15-16,26-27,30,32-34,39,47H,3-8,11,14,17-25H2,1-2H3,(H,44,48)/t26-,27+,30-,32?,33+,34-,39?,41-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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?

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-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 has a molecular weight of 804.88 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-(chloromethyl)-3-(hydroxymethyl)azetidin-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 is sourced from PubChem (CID 155640432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).