(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

C31H39ClN2O6S — CID 138669045

IUPAC(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
SMILESO=C1NS(=O)(=O)CCCCC[C@](O)(CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/C31H39ClN2O6S/c32-24-8-10-25-21(15-24)5-4-12-30(25)18-34-17-23-6-9-26(23)31(37,19-35)13-2-1-3-14-41(38,39)33-29(36)22-7-11-28(40-20-30)27(34)16-22/h7-8,10-11,15-16,23,26,35,37H,1-6,9,12-14,17-20H2,(H,33,36)/t23-,26+,30-,31-/m0/s1
InChIKeyCGNZDJFQNXVAPU-UTOVNHNCSA-N
MW603.18 g/mol
LogP4.20
Rot. Bonds1

About (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

(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 (PubChem CID 138669045) has the molecular formula C31H39ClN2O6S and a molecular weight of 603.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138669045
Molecular FormulaC31H39ClN2O6S
Molecular Weight603.18 g/mol
Exact Mass602.22
IUPAC Name(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
SMILESO=C1NS(=O)(=O)CCCCC[C@](O)(CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/C31H39ClN2O6S/c32-24-8-10-25-21(15-24)5-4-12-30(25)18-34-17-23-6-9-26(23)31(37,19-35)13-2-1-3-14-41(38,39)33-29(36)22-7-11-28(40-20-30)27(34)16-22/h7-8,10-11,15-16,23,26,35,37H,1-6,9,12-14,17-20H2,(H,33,36)/t23-,26+,30-,31-/m0/s1
InChIKeyCGNZDJFQNXVAPU-UTOVNHNCSA-N
XLogP4.20
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.18
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-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'-carbonitrile
CID 138669830
(4S)-7-chloro-7'-hydroxy-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'-carbonitrile
CID 142444265
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
(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
(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-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]-7'-carbonitrile
CID 158034117
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,8'E)-7-chloro-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 145026081
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'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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NS(=O)(=O)CCCCC[C@](O)(CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.
What is the InChIKey of (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?
The InChIKey is CGNZDJFQNXVAPU-UTOVNHNCSA-N. The full InChI is InChI=1S/C31H39ClN2O6S/c32-24-8-10-25-21(15-24)5-4-12-30(25)18-34-17-23-6-9-26(23)31(37,19-35)13-2-1-3-14-41(38,39)33-29(36)22-7-11-28(40-20-30)27(34)16-22/h7-8,10-11,15-16,23,26,35,37H,1-6,9,12-14,17-20H2,(H,33,36)/t23-,26+,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.18 g/mol, XLogP of 4.20, 1 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)-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 is sourced from PubChem (CID 138669045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).