(3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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

C33H41ClN2O5S — CID 162455662

About (3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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 162455662) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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: 162455662
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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: C[C@H]1[C@H](C)/C=C\[C@@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C
• InChI: InChI=1S/C33H41ClN2O5S/c1-20-6-12-30(37)27-10-7-25(27)17-36-18-33(14-4-5-23-15-26(34)9-11-28(23)33)19-41-31-13-8-24(16-29(31)36)32(38)35-42(39,40)22(3)21(20)2/h6,8-9,11-13,15-16,20-22,25,27,30,37H,4-5,7,10,14,17-19H2,1-3H3,(H,35,38)/b12-6-/t20-,21+,22-,25+,27-,30-,33+/m1/s1
• InChIKey: PLFSPXAGBRNXOB-XOIYIPBJSA-N
• XLogP: 5.49
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.49
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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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 162455662) is (3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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 C[C@H]1[C@H](C)/C=C\[C@@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C.

What is the InChIKey of (3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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 PLFSPXAGBRNXOB-XOIYIPBJSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-20-6-12-30(37)27-10-7-25(27)17-36-18-33(14-4-5-23-15-26(34)9-11-28(23)33)19-41-31-13-8-24(16-29(31)36)32(38)35-42(39,40)22(3)21(20)2/h6,8-9,11-13,15-16,20-22,25,27,30,37H,4-5,7,10,14,17-19H2,1-3H3,(H,35,38)/b12-6-/t20-,21+,22-,25+,27-,30-,33+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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 613.22 g/mol, XLogP of 5.49, 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'R,8'Z,10'R,11'S,12'R)-7-chloro-7'-hydroxy-10',11',12'-trimethyl-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 162455662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).