(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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

C41H56ClN3O5S — CID 157107816

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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 157107816) has the molecular formula C41H56ClN3O5S and a molecular weight of 738.44 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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: 157107816
• Molecular Formula: C41H56ClN3O5S
• Molecular Weight: 738.44 g/mol
• Exact Mass: 737.36
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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(N4CCCC4)CO2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H56ClN3O5S/c1-27-8-6-10-35(40-48-23-33(24-49-40)44-18-4-5-19-44)34-14-11-31(34)22-45-25-41(17-7-9-29-20-32(42)13-15-36(29)41)26-50-38-16-12-30(21-37(38)45)39(46)43-51(3,47)28(27)2/h12-13,15-16,20-21,27-28,31,33-35,40H,3-11,14,17-19,22-26H2,1-2H3,(H,43,46,47)/t27-,28+,31-,33?,34+,35+,40?,41-,51?/m0/s1
• InChIKey: UKKHCHOCTYAPMX-BVORIREPSA-N
• XLogP: 6.86
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.44
LogP ≤ 5	6.86
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'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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 157107816) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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(N4CCCC4)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'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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 UKKHCHOCTYAPMX-BVORIREPSA-N. The full InChI is InChI=1S/C41H56ClN3O5S/c1-27-8-6-10-35(40-48-23-33(24-49-40)44-18-4-5-19-44)34-14-11-31(34)22-45-25-41(17-7-9-29-20-32(42)13-15-36(29)41)26-50-38-16-12-30(21-37(38)45)39(46)43-51(3,47)28(27)2/h12-13,15-16,20-21,27-28,31,33-35,40H,3-11,14,17-19,22-26H2,1-2H3,(H,43,46,47)/t27-,28+,31-,33?,34+,35+,40?,41-,51?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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 738.44 g/mol, XLogP of 6.86, 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'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[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 157107816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).