(3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

C32H39ClN2O5S — CID 118922906

About (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 118922906) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 118922906
• Molecular Formula: C32H39ClN2O5S
• Molecular Weight: 599.19 g/mol
• Exact Mass: 598.23
• IUPAC Name: (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC1(C)C/C=C\C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C32H39ClN2O5S/c1-31(2)14-4-3-7-28(36)25-11-8-23(25)18-35-19-32(15-5-6-21-16-24(33)10-12-26(21)32)20-40-29-13-9-22(17-27(29)35)30(37)34-41(31,38)39/h3-4,9-10,12-13,16-17,23,25,28,36H,5-8,11,14-15,18-20H2,1-2H3,(H,34,37)/b4-3-/t23-,25+,28-,32-/m0/s1
• InChIKey: KMTKBTXYDYBBAV-JOVHKXCNSA-N
• XLogP: 5.39
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.19
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (CID 118922906) is (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is CC1(C)C/C=C\C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is KMTKBTXYDYBBAV-JOVHKXCNSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-31(2)14-4-3-7-28(36)25-11-8-23(25)18-35-19-32(15-5-6-21-16-24(33)10-12-26(21)32)20-40-29-13-9-22(17-27(29)35)30(37)34-41(31,38)39/h3-4,9-10,12-13,16-17,23,25,28,36H,5-8,11,14-15,18-20H2,1-2H3,(H,34,37)/b4-3-/t23-,25+,28-,32-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,9'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 599.19 g/mol, XLogP of 5.39, 0 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'Z)-7-chloro-7'-hydroxy-12',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 118922906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).