(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one

C33H43ClN2O6S — CID 138668532

IUPAC(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one
SMILESCC[C@@H]1CCCC[C@](O)(CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C33H43ClN2O6S/c1-2-26-7-3-4-15-33(39,20-37)28-11-8-24(28)18-36-19-32(14-5-6-22-16-25(34)10-12-27(22)32)21-42-30-13-9-23(17-29(30)36)31(38)35-43(26,40)41/h9-10,12-13,16-17,24,26,28,37,39H,2-8,11,14-15,18-21H2,1H3,(H,35,38)/t24-,26+,28+,32-,33-/m0/s1
InChIKeyXKFLIWRDFOTMJJ-JSJIAAHHSA-N
MW631.24 g/mol
LogP4.97
Rot. Bonds2

About (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 138668532) has the molecular formula C33H43ClN2O6S and a molecular weight of 631.24 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one
PubChem CID138668532
Molecular FormulaC33H43ClN2O6S
Molecular Weight631.24 g/mol
Exact Mass630.25
IUPAC Name(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one
SMILESCC[C@@H]1CCCC[C@](O)(CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C33H43ClN2O6S/c1-2-26-7-3-4-15-33(39,20-37)28-11-8-24(28)18-36-19-32(14-5-6-22-16-25(34)10-12-27(22)32)21-42-30-13-9-23(17-29(30)36)31(38)35-43(26,40)41/h9-10,12-13,16-17,24,26,28,37,39H,2-8,11,14-15,18-21H2,1H3,(H,35,38)/t24-,26+,28+,32-,33-/m0/s1
InChIKeyXKFLIWRDFOTMJJ-JSJIAAHHSA-N
XLogP4.97
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.24
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 138669045
2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid
CID 158666409
(4S,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-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 175721269
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 147713979
(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-7',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 138669841
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 140924570
2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetonitrile
CID 138668571
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 153298051
(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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-16(25),17,19(24)-triene]-15'-one
CID 138670252
2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N,N-dimethylethanethioamide
CID 138668574
2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N,N-dimethylethanethioamide
CID 138669826
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)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-16(25),17,19(24)-triene]-15'-one
CID 155926696

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one (CID 138668532) is (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one is CC[C@@H]1CCCC[C@](O)(CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one?
The InChIKey is XKFLIWRDFOTMJJ-JSJIAAHHSA-N. The full InChI is InChI=1S/C33H43ClN2O6S/c1-2-26-7-3-4-15-33(39,20-37)28-11-8-24(28)18-36-19-32(14-5-6-22-16-25(34)10-12-27(22)32)21-42-30-13-9-23(17-29(30)36)31(38)35-43(26,40)41/h9-10,12-13,16-17,24,26,28,37,39H,2-8,11,14-15,18-21H2,1H3,(H,35,38)/t24-,26+,28+,32-,33-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one?
(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 631.24 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 138668532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).