(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one

C40H58ClN3O7S — CID 142532611

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one (PubChem CID 142532611) has the molecular formula C40H58ClN3O7S and a molecular weight of 760.44 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one
• PubChem CID: 142532611
• Molecular Formula: C40H58ClN3O7S
• Molecular Weight: 760.44 g/mol
• Exact Mass: 759.37
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one
• SMILES: COCC[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COC3=C2C=C(CC3)C(=O)NS1(=O)=O
• InChI: InChI=1S/C40H58ClN3O7S/c1-26-7-5-9-33(39-49-22-31(23-50-39)43(2)3)32-13-10-29(32)21-44-24-40(17-6-8-27-19-30(41)12-14-34(27)40)25-51-36-15-11-28(20-35(36)44)38(45)42-52(46,47)37(26)16-18-48-4/h12,14,19-20,26,29,31-33,37,39H,5-11,13,15-18,21-25H2,1-4H3,(H,42,45)/t26-,29-,31?,32+,33-,37+,39?,40-/m0/s1
• InChIKey: YBCWZUCIUOCORH-BXFHXTLNSA-N
• XLogP: 5.79
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.44
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one (CID 142532611) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one is COCC[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COC3=C2C=C(CC3)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-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one?

The InChIKey is YBCWZUCIUOCORH-BXFHXTLNSA-N. The full InChI is InChI=1S/C40H58ClN3O7S/c1-26-7-5-9-33(39-49-22-31(23-50-39)43(2)3)32-13-10-29(32)21-44-24-40(17-6-8-27-19-30(41)12-14-34(27)40)25-51-36-15-11-28(20-35(36)44)38(45)42-52(46,47)37(26)16-18-48-4/h12,14,19-20,26,29,31-33,37,39H,5-11,13,15-18,21-25H2,1-4H3,(H,42,45)/t26-,29-,31?,32+,33-,37+,39?,40-/m0/s1.

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

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one has a molecular weight of 760.44 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 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-(dimethylamino)-1,3-dioxan-2-yl]-12'-(2-methoxyethyl)-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-16(25),19(24)-diene]-15'-one is sourced from PubChem (CID 142532611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).