(4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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

C35H45ClN2O7S — CID 166675392

IUPAC(4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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

SMILESCOCC(O)CC1C(C)C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

InChIInChI=1S/C35H45ClN2O7S/c1-22-5-3-7-31(40)28-11-8-25(28)18-38-20-35(14-4-6-23-15-26(36)10-12-29(23)35)21-45-32-13-9-24(16-30(32)38)34(41)37-46(42,43)33(22)17-27(39)19-44-2/h3,7,9-10,12-13,15-16,22,25,27-28,31,33,39-40H,4-6,8,11,14,17-21H2,1-2H3,(H,37,41)/b7-3+/t22?,25?,27?,28?,31?,33?,35-/m0/s1

InChIKeySQXAPBXZTRHXJK-VDXXHHGTSA-N

MW673.27 g/mol

LogP4.62

Rot. Bonds4

About (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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

(4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 166675392) has the molecular formula C35H45ClN2O7S and a molecular weight of 673.27 g/mol. Its IUPAC name is (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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	(4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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	166675392
Molecular Formula	C35H45ClN2O7S
Molecular Weight	673.27 g/mol
Exact Mass	672.26
IUPAC Name	(4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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	COCC(O)CC1C(C)C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChI	InChI=1S/C35H45ClN2O7S/c1-22-5-3-7-31(40)28-11-8-25(28)18-38-20-35(14-4-6-23-15-26(36)10-12-29(23)35)21-45-32-13-9-24(16-30(32)38)34(41)37-46(42,43)33(22)17-27(39)19-44-2/h3,7,9-10,12-13,15-16,22,25,27-28,31,33,39-40H,4-6,8,11,14,17-21H2,1-2H3,(H,37,41)/b7-3+/t22?,25?,27?,28?,31?,33?,35-/m0/s1
InChIKey	SQXAPBXZTRHXJK-VDXXHHGTSA-N
XLogP	4.62
TPSA	125.40 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.27
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 166675392) is (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 COCC(O)CC1C(C)C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 SQXAPBXZTRHXJK-VDXXHHGTSA-N. The full InChI is InChI=1S/C35H45ClN2O7S/c1-22-5-3-7-31(40)28-11-8-25(28)18-38-20-35(14-4-6-23-15-26(36)10-12-29(23)35)21-45-32-13-9-24(16-30(32)38)34(41)37-46(42,43)33(22)17-27(39)19-44-2/h3,7,9-10,12-13,15-16,22,25,27-28,31,33,39-40H,4-6,8,11,14,17-21H2,1-2H3,(H,37,41)/b7-3+/t22?,25?,27?,28?,31?,33?,35-/m0/s1.

What are the key properties of (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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?

Where does this data come from?

All data for (4S,8'E)-7-chloro-7'-hydroxy-12'-(2-hydroxy-3-methoxypropyl)-11'-methyl-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 166675392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).