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

C35H43ClN2O5S — CID 118922931

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

SMILESC[C@H]1C/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]1CC1CC1

InChIInChI=1S/C35H43ClN2O5S/c1-22-4-2-6-31(39)28-12-9-26(28)19-38-20-35(15-3-5-24-17-27(36)11-13-29(24)35)21-43-32-14-10-25(18-30(32)38)34(40)37-44(41,42)33(22)16-23-7-8-23/h2,6,10-11,13-14,17-18,22-23,26,28,31,33,39H,3-5,7-9,12,15-16,19-21H2,1H3,(H,37,40)/b6-2-/t22-,26-,28+,31+,33+,35-/m0/s1

InChIKeyJWKURVBMDGWHNT-NYWLPVEUSA-N

MW639.26 g/mol

LogP6.02

Rot. Bonds2

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

(3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 118922931) has the molecular formula C35H43ClN2O5S and a molecular weight of 639.26 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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	(3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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	118922931
Molecular Formula	C35H43ClN2O5S
Molecular Weight	639.26 g/mol
Exact Mass	638.26
IUPAC Name	(3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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	C[C@H]1C/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]1CC1CC1
InChI	InChI=1S/C35H43ClN2O5S/c1-22-4-2-6-31(39)28-12-9-26(28)19-38-20-35(15-3-5-24-17-27(36)11-13-29(24)35)21-43-32-14-10-25(18-30(32)38)34(40)37-44(41,42)33(22)16-23-7-8-23/h2,6,10-11,13-14,17-18,22-23,26,28,31,33,39H,3-5,7-9,12,15-16,19-21H2,1H3,(H,37,40)/b6-2-/t22-,26-,28+,31+,33+,35-/m0/s1
InChIKey	JWKURVBMDGWHNT-NYWLPVEUSA-N
XLogP	6.02
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.26
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 (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 118922931) is (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 C[C@H]1C/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]1CC1CC1.

What is the InChIKey of (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 JWKURVBMDGWHNT-NYWLPVEUSA-N. The full InChI is InChI=1S/C35H43ClN2O5S/c1-22-4-2-6-31(39)28-12-9-26(28)19-38-20-35(15-3-5-24-17-27(36)11-13-29(24)35)21-43-32-14-10-25(18-30(32)38)34(40)37-44(41,42)33(22)16-23-7-8-23/h2,6,10-11,13-14,17-18,22-23,26,28,31,33,39H,3-5,7-9,12,15-16,19-21H2,1H3,(H,37,40)/b6-2-/t22-,26-,28+,31+,33+,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 (3'R,4S,6'R,7'R,8'Z,11'S,12'R)-7-chloro-12'-(cyclopropylmethyl)-7'-hydroxy-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 118922931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).