(3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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

C39H50ClN3O7S — CID 155640427

About (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 155640427) has the molecular formula C39H50ClN3O7S and a molecular weight of 740.36 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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: 155640427
• Molecular Formula: C39H50ClN3O7S
• Molecular Weight: 740.36 g/mol
• Exact Mass: 739.31
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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: CC(=O)N1C[C@@H]2OC([C@@H]3CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]43)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)O[C@@H]2C1
• InChI: InChI=1S/C39H50ClN3O7S/c1-23-6-4-8-31(38-49-35-19-42(25(3)44)20-36(35)50-38)30-12-9-28(30)18-43-21-39(15-5-7-26-16-29(40)11-13-32(26)39)22-48-34-14-10-27(17-33(34)43)37(45)41-51(46,47)24(23)2/h10-11,13-14,16-17,23-24,28,30-31,35-36,38H,4-9,12,15,18-22H2,1-3H3,(H,41,45)/t23-,24+,28-,30+,31+,35-,36+,38?,39-/m0/s1
• InChIKey: PQGVOPRFNQYBCR-UDGNDKJMSA-N
• XLogP: 5.70
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.36
LogP ≤ 5	5.70
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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 155640427) is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 CC(=O)N1C[C@@H]2OC([C@@H]3CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]43)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)O[C@@H]2C1.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 PQGVOPRFNQYBCR-UDGNDKJMSA-N. The full InChI is InChI=1S/C39H50ClN3O7S/c1-23-6-4-8-31(38-49-35-19-42(25(3)44)20-36(35)50-38)30-12-9-28(30)18-43-21-39(15-5-7-26-16-29(40)11-13-32(26)39)22-48-34-14-10-27(17-33(34)43)37(45)41-51(46,47)24(23)2/h10-11,13-14,16-17,23-24,28,30-31,35-36,38H,4-9,12,15,18-22H2,1-3H3,(H,41,45)/t23-,24+,28-,30+,31+,35-,36+,38?,39-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 740.36 g/mol, XLogP of 5.70, 1 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'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 155640427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).