(3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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

C36H45ClN4O7S — CID 156622649

About (3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 156622649) has the molecular formula C36H45ClN4O7S and a molecular weight of 713.30 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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: 156622649
• Molecular Formula: C36H45ClN4O7S
• Molecular Weight: 713.30 g/mol
• Exact Mass: 712.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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: CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N2CCC2)CC1=O
• InChI: InChI=1S/C36H45ClN4O7S/c1-39-15-3-2-7-31(42)28-11-8-25(28)21-40-22-35(14-4-6-24-18-27(37)10-12-29(24)35)23-48-32-13-9-26(19-30(32)40)36(45,20-33(39)43)34(44)38-49(46,47)41-16-5-17-41/h2,7,9-10,12-13,18-19,25,28,31,42,45H,3-6,8,11,14-17,20-23H2,1H3,(H,38,44)/b7-2+/t25-,28+,31-,35-,36+/m0/s1
• InChIKey: FYEBSJHQYORRRW-JJLBXOKTSA-N
• XLogP: 3.26
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.30
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 156622649) is (3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N2CCC2)CC1=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 FYEBSJHQYORRRW-JJLBXOKTSA-N. The full InChI is InChI=1S/C36H45ClN4O7S/c1-39-15-3-2-7-31(42)28-11-8-25(28)21-40-22-35(14-4-6-24-18-27(37)10-12-29(24)35)23-48-32-13-9-26(19-30(32)40)36(45,20-33(39)43)34(44)38-49(46,47)41-16-5-17-41/h2,7,9-10,12-13,18-19,25,28,31,42,45H,3-6,8,11,14-17,20-23H2,1H3,(H,38,44)/b7-2+/t25-,28+,31-,35-,36+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 713.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 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)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[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 156622649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).