(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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

C40H54ClN3O7S — CID 140924701

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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 140924701) has the molecular formula C40H54ClN3O7S and a molecular weight of 756.41 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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: 140924701
• Molecular Formula: C40H54ClN3O7S
• Molecular Weight: 756.41 g/mol
• Exact Mass: 755.34
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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@@](O)(CN2CCC3(CC2)OCCO3)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C40H54ClN3O7S/c1-27-5-3-14-39(46,25-43-17-15-40(16-18-43)50-19-20-51-40)34-10-7-31(34)23-44-24-38(13-4-6-29-21-32(41)9-11-33(29)38)26-49-36-12-8-30(22-35(36)44)37(45)42-52(47,48)28(27)2/h8-9,11-12,21-22,27-28,31,34,46H,3-7,10,13-20,23-26H2,1-2H3,(H,42,45)/t27-,28+,31-,34+,38-,39+/m0/s1
• InChIKey: VIFDOJWJOVIEQT-GZLYAREDSA-N
• XLogP: 5.68
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.41
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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 140924701) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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@@](O)(CN2CCC3(CC2)OCCO3)[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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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 VIFDOJWJOVIEQT-GZLYAREDSA-N. The full InChI is InChI=1S/C40H54ClN3O7S/c1-27-5-3-14-39(46,25-43-17-15-40(16-18-43)50-19-20-51-40)34-10-7-31(34)23-44-24-38(13-4-6-29-21-32(41)9-11-33(29)38)26-49-36-12-8-30(22-35(36)44)37(45)42-52(47,48)28(27)2/h8-9,11-12,21-22,27-28,31,34,46H,3-7,10,13-20,23-26H2,1-2H3,(H,42,45)/t27-,28+,31-,34+,38-,39+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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 756.41 g/mol, XLogP of 5.68, 2 rotatable bonds, 2 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'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-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 140924701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).