(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide

C38H49ClN4O7S — CID 156622742

About (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide

(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide (PubChem CID 156622742) has the molecular formula C38H49ClN4O7S and a molecular weight of 741.35 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
• PubChem CID: 156622742
• Molecular Formula: C38H49ClN4O7S
• Molecular Weight: 741.35 g/mol
• Exact Mass: 740.30
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
• SMILES: CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N2CCCC2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H49ClN4O7S/c1-41-17-4-3-9-33(49-2)30-13-10-27(30)23-42-24-37(16-7-8-26-20-29(39)12-14-31(26)37)25-50-34-15-11-28(21-32(34)42)38(46,22-35(41)44)36(45)40-51(47,48)43-18-5-6-19-43/h3,9,11-12,14-15,20-21,27,30,33,46H,4-8,10,13,16-19,22-25H2,1-2H3,(H,40,45)/b9-3+/t27-,30+,33-,37-,38+/m0/s1
• InChIKey: BPVOFEZBKYTOCJ-XHGQCSGBSA-N
• XLogP: 4.31
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.35
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide (CID 156622742) is (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide is CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N2CCCC2)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'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide?

The InChIKey is BPVOFEZBKYTOCJ-XHGQCSGBSA-N. The full InChI is InChI=1S/C38H49ClN4O7S/c1-41-17-4-3-9-33(49-2)30-13-10-27(30)23-42-24-37(16-7-8-26-20-29(39)12-14-31(26)37)25-50-34-15-11-28(21-32(34)42)38(46,22-35(41)44)36(45)40-51(47,48)43-18-5-6-19-43/h3,9,11-12,14-15,20-21,27,30,33,46H,4-8,10,13,16-19,22-25H2,1-2H3,(H,40,45)/b9-3+/t27-,30+,33-,37-,38+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide?

(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide has a molecular weight of 741.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide is sourced from PubChem (CID 156622742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).