(4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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 137398516

IUPAC(4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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

SMILESCCCC1C(C)C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

InChIInChI=1S/C34H43ClN2O5S/c1-3-6-32-22(2)7-4-9-30(38)27-13-10-25(27)19-37-20-34(16-5-8-23-17-26(35)12-14-28(23)34)21-42-31-15-11-24(18-29(31)37)33(39)36-43(32,40)41/h4,9,11-12,14-15,17-18,22,25,27,30,32,38H,3,5-8,10,13,16,19-21H2,1-2H3,(H,36,39)/b9-4+/t22?,25?,27?,30?,32?,34-/m0/s1

InChIKeyUYSWMOCLVCIELN-LJGGNMRESA-N

MW627.25 g/mol

LogP6.02

Rot. Bonds2

About (4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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-11'-methyl-13',13'-dioxo-12'-propylspiro[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 137398516) has the molecular formula C34H43ClN2O5S and a molecular weight of 627.25 g/mol. Its IUPAC name is (4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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-11'-methyl-13',13'-dioxo-12'-propylspiro[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	137398516
Molecular Formula	C34H43ClN2O5S
Molecular Weight	627.25 g/mol
Exact Mass	626.26
IUPAC Name	(4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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	CCCC1C(C)C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChI	InChI=1S/C34H43ClN2O5S/c1-3-6-32-22(2)7-4-9-30(38)27-13-10-25(27)19-37-20-34(16-5-8-23-17-26(35)12-14-28(23)34)21-42-31-15-11-24(18-29(31)37)33(39)36-43(32,40)41/h4,9,11-12,14-15,17-18,22,25,27,30,32,38H,3,5-8,10,13,16,19-21H2,1-2H3,(H,36,39)/b9-4+/t22?,25?,27?,30?,32?,34-/m0/s1
InChIKey	UYSWMOCLVCIELN-LJGGNMRESA-N
XLogP	6.02
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-11'-methyl-13',13'-dioxo-12'-propylspiro[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-11'-methyl-13',13'-dioxo-12'-propylspiro[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 137398516) is (4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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-11'-methyl-13',13'-dioxo-12'-propylspiro[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-11'-methyl-13',13'-dioxo-12'-propylspiro[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 CCCC1C(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-11'-methyl-13',13'-dioxo-12'-propylspiro[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 UYSWMOCLVCIELN-LJGGNMRESA-N. The full InChI is InChI=1S/C34H43ClN2O5S/c1-3-6-32-22(2)7-4-9-30(38)27-13-10-25(27)19-37-20-34(16-5-8-23-17-26(35)12-14-28(23)34)21-42-31-15-11-24(18-29(31)37)33(39)36-43(32,40)41/h4,9,11-12,14-15,17-18,22,25,27,30,32,38H,3,5-8,10,13,16,19-21H2,1-2H3,(H,36,39)/b9-4+/t22?,25?,27?,30?,32?,34-/m0/s1.

What are the key properties of (4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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-11'-methyl-13',13'-dioxo-12'-propylspiro[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 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8'E)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-propylspiro[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 137398516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).