(3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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

C38H52ClN3O4S — CID 160813545

About (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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 160813545) has the molecular formula C38H52ClN3O4S and a molecular weight of 682.37 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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: 160813545
• Molecular Formula: C38H52ClN3O4S
• Molecular Weight: 682.37 g/mol
• Exact Mass: 681.34
• IUPAC Name: (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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](O)C[C@H](N2CCCCC2)C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H52ClN3O4S/c1-25-18-31(41-16-5-4-6-17-41)21-35(43)32-12-9-29(32)22-42-23-38(15-7-8-27-19-30(39)11-13-33(27)38)24-46-36-14-10-28(20-34(36)42)37(44)40-47(3,45)26(25)2/h10-11,13-14,19-20,25-26,29,31-32,35,43H,3-9,12,15-18,21-24H2,1-2H3,(H,40,44,45)/t25-,26+,29-,31+,32+,35-,38-,47?/m0/s1
• InChIKey: JAKXUJUKUPJORH-DPXRKSOUSA-N
• XLogP: 6.23
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.37
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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 160813545) is (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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](O)C[C@H](N2CCCCC2)C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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 JAKXUJUKUPJORH-DPXRKSOUSA-N. The full InChI is InChI=1S/C38H52ClN3O4S/c1-25-18-31(41-16-5-4-6-17-41)21-35(43)32-12-9-29(32)22-42-23-38(15-7-8-27-19-30(39)11-13-33(27)38)24-46-36-14-10-28(20-34(36)42)37(44)40-47(3,45)26(25)2/h10-11,13-14,19-20,25-26,29,31-32,35,43H,3-9,12,15-18,21-24H2,1-2H3,(H,40,44,45)/t25-,26+,29-,31+,32+,35-,38-,47?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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 682.37 g/mol, XLogP of 6.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,9'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-piperidin-1-ylspiro[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 160813545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).