(3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C33H41ClN2O3S — CID 162456647

About (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456647) has the molecular formula C33H41ClN2O3S and a molecular weight of 581.22 g/mol. Its IUPAC name is (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456647
• Molecular Formula: C33H41ClN2O3S
• Molecular Weight: 581.22 g/mol
• Exact Mass: 580.25
• IUPAC Name: (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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]1CC/C=C\[C@H](O)[C@@]2(C)CC[C@@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1
• InChI: InChI=1S/C33H41ClN2O3S/c1-3-26-8-4-5-9-30(37)32(2)16-14-24(32)19-36-20-33(15-6-7-22-17-25(34)11-12-27(22)33)21-39-29-13-10-23(18-28(29)36)31(38)35-40-26/h5,9-13,17-18,24,26,30,37H,3-4,6-8,14-16,19-21H2,1-2H3,(H,35,38)/b9-5-/t24-,26-,30+,32+,33+/m1/s1
• InChIKey: HIRMAVNTIXAPSY-QYTJODTMSA-N
• XLogP: 7.10
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.22
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162456647) is (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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]1CC/C=C\[C@H](O)[C@@]2(C)CC[C@@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1.

What is the InChIKey of (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is HIRMAVNTIXAPSY-QYTJODTMSA-N. The full InChI is InChI=1S/C33H41ClN2O3S/c1-3-26-8-4-5-9-30(37)32(2)16-14-24(32)19-36-20-33(15-6-7-22-17-25(34)11-12-27(22)33)21-39-29-13-10-23(18-28(29)36)31(38)35-40-26/h5,9-13,17-18,24,26,30,37H,3-4,6-8,14-16,19-21H2,1-2H3,(H,35,38)/b9-5-/t24-,26-,30+,32+,33+/m1/s1.

What are the key properties of (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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 581.22 g/mol, XLogP of 7.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,4S,6'S,7'S,8'Z,12'R)-7-chloro-12'-ethyl-7'-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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 162456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).