(3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one

C35H43ClN2O6S — CID 162456683

About (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one

(3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one (PubChem CID 162456683) has the molecular formula C35H43ClN2O6S and a molecular weight of 655.26 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one
• PubChem CID: 162456683
• Molecular Formula: C35H43ClN2O6S
• Molecular Weight: 655.26 g/mol
• Exact Mass: 654.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one
• SMILES: CO[C@@H]1C[C@H]2C/C=C\[C@H](OC)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc(cc43)C(=O)NS(=O)(=O)[C@@H]2C1
• InChI: InChI=1S/C35H43ClN2O6S/c1-42-27-16-23-5-3-7-31(43-2)28-11-8-25(28)19-38-20-35(14-4-6-22-15-26(36)10-12-29(22)35)21-44-32-13-9-24(17-30(32)38)34(39)37-45(40,41)33(23)18-27/h3,7,9-10,12-13,15,17,23,25,27-28,31,33H,4-6,8,11,14,16,18-21H2,1-2H3,(H,37,39)/b7-3-/t23-,25+,27-,28-,31+,33-,35+/m1/s1
• InChIKey: VJVNZRGAPLVIDT-OJEJVBFPSA-N
• XLogP: 5.67
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.26
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one (CID 162456683) is (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one is CO[C@@H]1C[C@H]2C/C=C\[C@H](OC)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc(cc43)C(=O)NS(=O)(=O)[C@@H]2C1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one?

The InChIKey is VJVNZRGAPLVIDT-OJEJVBFPSA-N. The full InChI is InChI=1S/C35H43ClN2O6S/c1-42-27-16-23-5-3-7-31(43-2)28-11-8-25(28)19-38-20-35(14-4-6-22-15-26(36)10-12-29(22)35)21-44-32-13-9-24(17-30(32)38)34(39)37-45(40,41)33(23)18-27/h3,7,9-10,12-13,15,17,23,25,27-28,31,33H,4-6,8,11,14,16,18-21H2,1-2H3,(H,37,39)/b7-3-/t23-,25+,27-,28-,31+,33-,35+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one?

(3'R,4S,6'R,7'S,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one has a molecular weight of 655.26 g/mol, XLogP of 5.67, 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,8'Z,11'R,13'R,15'R)-7-chloro-7',13'-dimethoxy-16',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-one is sourced from PubChem (CID 162456683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).