(3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C43H51ClN2O5S — CID 167618032

About (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 167618032) has the molecular formula C43H51ClN2O5S and a molecular weight of 743.41 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 167618032
• Molecular Formula: C43H51ClN2O5S
• Molecular Weight: 743.41 g/mol
• Exact Mass: 742.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC[C@H]2Cc3ccccc3CO2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C43H51ClN2O5S/c1-29-7-5-11-40(49-2)37-15-12-33(37)24-46-27-43(19-6-10-31-21-35(44)14-16-38(31)43)28-51-41-17-13-32(23-39(41)46)42(47)45-52(48,26-29)20-18-36-22-30-8-3-4-9-34(30)25-50-36/h3-5,8-9,11,13-14,16-17,21,23,29,33,36-37,40H,6-7,10,12,15,18-20,22,24-28H2,1-2H3/b11-5+/t29-,33-,36-,37+,40-,43-,52-/m0/s1
• InChIKey: ODFLCDOHKNEXTN-UDDLKGGESA-N
• XLogP: 8.59
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.41
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 167618032) is (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC[C@H]2Cc3ccccc3CO2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is ODFLCDOHKNEXTN-UDDLKGGESA-N. The full InChI is InChI=1S/C43H51ClN2O5S/c1-29-7-5-11-40(49-2)37-15-12-33(37)24-46-27-43(19-6-10-31-21-35(44)14-16-38(31)43)28-51-41-17-13-32(23-39(41)46)42(47)45-52(48,26-29)20-18-36-22-30-8-3-4-9-34(30)25-50-36/h3-5,8-9,11,13-14,16-17,21,23,29,33,36-37,40H,6-7,10,12,15,18-20,22,24-28H2,1-2H3/b11-5+/t29-,33-,36-,37+,40-,43-,52-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 743.41 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,13'S)-7-chloro-13'-[2-[(3R)-3,4-dihydro-1H-isochromen-3-yl]ethyl]-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 167618032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).