(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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

C38H52ClN3O6S — CID 155640430

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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 155640430) has the molecular formula C38H52ClN3O6S and a molecular weight of 714.37 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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: 155640430
• Molecular Formula: C38H52ClN3O6S
• Molecular Weight: 714.37 g/mol
• Exact Mass: 713.33
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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]([C@@H]2OC[C@H](CN(C)C)O2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H52ClN3O6S/c1-24-7-5-9-32(37-46-21-30(48-37)20-41(3)4)31-13-10-28(31)19-42-22-38(16-6-8-26-17-29(39)12-14-33(26)38)23-47-35-15-11-27(18-34(35)42)36(43)40-49(44,45)25(24)2/h11-12,14-15,17-18,24-25,28,30-32,37H,5-10,13,16,19-23H2,1-4H3,(H,40,43)/t24-,25+,28-,30-,31+,32-,37+,38-/m0/s1
• InChIKey: WBUFPBNBXQNQBC-LWXAEIROSA-N
• XLogP: 6.03
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.37
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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 155640430) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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]([C@@H]2OC[C@H](CN(C)C)O2)[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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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 WBUFPBNBXQNQBC-LWXAEIROSA-N. The full InChI is InChI=1S/C38H52ClN3O6S/c1-24-7-5-9-32(37-46-21-30(48-37)20-41(3)4)31-13-10-28(31)19-42-22-38(16-6-8-26-17-29(39)12-14-33(26)38)23-47-35-15-11-27(18-34(35)42)36(43)40-49(44,45)25(24)2/h11-12,14-15,17-18,24-25,28,30-32,37H,5-10,13,16,19-23H2,1-4H3,(H,40,43)/t24-,25+,28-,30-,31+,32-,37+,38-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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 714.37 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-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 155640430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).