(3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one

C39H54ClN3O7S — CID 142532754

About (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one

(3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one (PubChem CID 142532754) has the molecular formula C39H54ClN3O7S and a molecular weight of 744.40 g/mol. Its IUPAC name is (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one
• PubChem CID: 142532754
• Molecular Formula: C39H54ClN3O7S
• Molecular Weight: 744.40 g/mol
• Exact Mass: 743.34
• IUPAC Name: (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one
• SMILES: COC[C@@H]1C(C)CCC[C@H](C2OCC(N(C)C)CO2)C2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H54ClN3O7S/c1-25-7-5-9-32(38-48-20-30(21-49-38)42(2)3)31-13-10-28(31)19-43-23-39(16-6-8-26-17-29(40)12-14-33(26)39)24-50-35-15-11-27(18-34(35)43)37(44)41-51(45,46)36(25)22-47-4/h11-12,14-15,17-18,25,28,30-32,36,38H,5-10,13,16,19-24H2,1-4H3,(H,41,44)/t25?,28-,30?,31?,32-,36+,38?,39-/m0/s1
• InChIKey: ZIDNWANEZCTZNS-YCVIHMIKSA-N
• XLogP: 5.65
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.40
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one (CID 142532754) is (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one.

What is the SMILES notation for (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one?

The canonical SMILES for (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one is COC[C@@H]1C(C)CCC[C@H](C2OCC(N(C)C)CO2)C2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one?

The InChIKey is ZIDNWANEZCTZNS-YCVIHMIKSA-N. The full InChI is InChI=1S/C39H54ClN3O7S/c1-25-7-5-9-32(38-48-20-30(21-49-38)42(2)3)31-13-10-28(31)19-43-23-39(16-6-8-26-17-29(40)12-14-33(26)39)24-50-35-15-11-27(18-34(35)43)37(44)41-51(45,46)36(25)22-47-4/h11-12,14-15,17-18,25,28,30-32,36,38H,5-10,13,16,19-24H2,1-4H3,(H,41,44)/t25?,28-,30?,31?,32-,36+,38?,39-/m0/s1.

What are the key properties of (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one?

(3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one has a molecular weight of 744.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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),17,19(24)-triene]-15'-one is sourced from PubChem (CID 142532754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).