(3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one

C34H43ClN2O5S — CID 162455987

About (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162455987) has the molecular formula C34H43ClN2O5S and a molecular weight of 627.25 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162455987
• Molecular Formula: C34H43ClN2O5S
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC[C@H]1[C@H](C)[C@H](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/C34H43ClN2O5S/c1-4-32-22(3)21(2)7-13-30(38)27-11-8-25(27)18-37-19-34(15-5-6-23-16-26(35)10-12-28(23)34)20-42-31-14-9-24(17-29(31)37)33(39)36-43(32,40)41/h7,9-10,12-14,16-17,21-22,25,27,30,32,38H,4-6,8,11,15,18-20H2,1-3H3,(H,36,39)/b13-7-/t21-,22-,25+,27-,30+,32+,34+/m1/s1
• InChIKey: RSTKOSGEOVZGOW-NLOJYEMZSA-N
• XLogP: 5.88
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	5.88
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,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one (CID 162455987) is (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one is CC[C@H]1[C@H](C)[C@H](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,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is RSTKOSGEOVZGOW-NLOJYEMZSA-N. The full InChI is InChI=1S/C34H43ClN2O5S/c1-4-32-22(3)21(2)7-13-30(38)27-11-8-25(27)18-37-19-34(15-5-6-23-16-26(35)10-12-28(23)34)20-42-31-14-9-24(17-29(31)37)33(39)36-43(32,40)41/h7,9-10,12-14,16-17,21-22,25,27,30,32,38H,4-6,8,11,15,18-20H2,1-3H3,(H,36,39)/b13-7-/t21-,22-,25+,27-,30+,32+,34+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 627.25 g/mol, XLogP of 5.88, 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,8'Z,10'R,11'R,12'S)-7-chloro-12'-ethyl-7'-hydroxy-10',11'-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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162455987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).