(3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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

C35H45ClN2O5S — CID 137410388

About (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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 137410388) has the molecular formula C35H45ClN2O5S and a molecular weight of 641.27 g/mol. Its IUPAC name is (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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: 137410388
• Molecular Formula: C35H45ClN2O5S
• Molecular Weight: 641.27 g/mol
• Exact Mass: 640.27
• IUPAC Name: (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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)[C@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2C[C@@H](C)[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H45ClN2O5S/c1-21(2)33-22(3)7-5-9-31(39)27-15-23(4)28(27)18-38-19-35(14-6-8-24-16-26(36)11-12-29(24)35)20-43-32-13-10-25(17-30(32)38)34(40)37-44(33,41)42/h5,9-13,16-17,21-23,27-28,31,33,39H,6-8,14-15,18-20H2,1-4H3,(H,37,40)/b9-5+/t22-,23+,27+,28+,31-,33-,35-/m0/s1
• InChIKey: QUAAOCIOAKQSCS-BDXBPDSTSA-N
• XLogP: 6.13
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.27
LogP ≤ 5	6.13
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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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 137410388) is (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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)[C@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2C[C@@H](C)[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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 QUAAOCIOAKQSCS-BDXBPDSTSA-N. The full InChI is InChI=1S/C35H45ClN2O5S/c1-21(2)33-22(3)7-5-9-31(39)27-15-23(4)28(27)18-38-19-35(14-6-8-24-16-26(36)11-12-29(24)35)20-43-32-13-10-25(17-30(32)38)34(40)37-44(33,41)42/h5,9-13,16-17,21-23,27-28,31,33,39H,6-8,14-15,18-20H2,1-4H3,(H,37,40)/b9-5+/t22-,23+,27+,28+,31-,33-,35-/m0/s1.

What are the key properties of (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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 641.27 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,4'R,6'R,7'S,8'E,11'S,12'S)-7-chloro-7'-hydroxy-4',11'-dimethyl-13',13'-dioxo-12'-propan-2-ylspiro[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 137410388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).