(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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

C39H54ClN3O5S — CID 155926696

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 155926696) has the molecular formula C39H54ClN3O5S and a molecular weight of 712.40 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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: 155926696
• Molecular Formula: C39H54ClN3O5S
• Molecular Weight: 712.40 g/mol
• Exact Mass: 711.35
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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: C[C@@H]1[C@@H](C)CCC[C@@](O)(CC2CCCN(C)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H54ClN3O5S/c1-26-7-4-17-39(45,21-28-8-6-18-42(3)22-28)34-13-10-31(34)23-43-24-38(16-5-9-29-19-32(40)12-14-33(29)38)25-48-36-15-11-30(20-35(36)43)37(44)41-49(46,47)27(26)2/h11-12,14-15,19-20,26-28,31,34,45H,4-10,13,16-18,21-25H2,1-3H3,(H,41,44)/t26-,27+,28?,31-,34+,38-,39+/m0/s1
• InChIKey: PVOITOBXQLMCFV-QSSARQAHSA-N
• XLogP: 6.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.40
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 155926696) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 C[C@@H]1[C@@H](C)CCC[C@@](O)(CC2CCCN(C)C2)[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'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 PVOITOBXQLMCFV-QSSARQAHSA-N. The full InChI is InChI=1S/C39H54ClN3O5S/c1-26-7-4-17-39(45,21-28-8-6-18-42(3)22-28)34-13-10-31(34)23-43-24-38(16-5-9-29-19-32(40)12-14-33(29)38)25-48-36-15-11-30(20-35(36)43)37(44)41-49(46,47)27(26)2/h11-12,14-15,19-20,26-28,31,34,45H,4-10,13,16-18,21-25H2,1-3H3,(H,41,44)/t26-,27+,28?,31-,34+,38-,39+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 712.40 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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 155926696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).