(3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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

C40H54ClN3O5S — CID 159020397

About (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159020397) has the molecular formula C40H54ClN3O5S and a molecular weight of 724.41 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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: 159020397
• Molecular Formula: C40H54ClN3O5S
• Molecular Weight: 724.41 g/mol
• Exact Mass: 723.35
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](C2OCC(N4CCC4)CO2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H54ClN3O5S/c1-26-7-4-9-34(39-47-22-32(23-48-39)43-17-6-18-43)33-13-10-30(33)21-44-24-40(16-5-8-28-19-31(41)12-14-35(28)40)25-49-37-15-11-29(20-36(37)44)38(45)42-50(3,46)27(26)2/h11-12,14-15,19-20,26-27,30,32-34,39H,3-10,13,16-18,21-25H2,1-2H3,(H,42,45,46)/t26-,27+,30-,32?,33+,34-,39?,40-,50?/m0/s1
• InChIKey: JANZNJZATXOQQE-OPWGCXCUSA-N
• XLogP: 6.47
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.41
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159020397) is (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](C2OCC(N4CCC4)CO2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 JANZNJZATXOQQE-OPWGCXCUSA-N. The full InChI is InChI=1S/C40H54ClN3O5S/c1-26-7-4-9-34(39-47-22-32(23-48-39)43-17-6-18-43)33-13-10-30(33)21-44-24-40(16-5-8-28-19-31(41)12-14-35(28)40)25-49-37-15-11-29(20-36(37)44)38(45)42-50(3,46)27(26)2/h11-12,14-15,19-20,26-27,30,32-34,39H,3-10,13,16-18,21-25H2,1-2H3,(H,42,45,46)/t26-,27+,30-,32?,33+,34-,39?,40-,50?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 724.41 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159020397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).