(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

C32H41ClN2O5S — CID 138669841

IUPAC(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
SMILESC[C@@H]1CCCC[C@](C)(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C32H41ClN2O5S/c1-21-6-3-4-14-31(2,37)26-11-8-24(26)18-35-19-32(15-5-7-22-16-25(33)10-12-27(22)32)20-40-29-13-9-23(17-28(29)35)30(36)34-41(21,38)39/h9-10,12-13,16-17,21,24,26,37H,3-8,11,14-15,18-20H2,1-2H3,(H,34,36)/t21-,24+,26-,31+,32+/m1/s1
InChIKeyAOQMYMFTEPECBO-GWOOABHNSA-N
MW601.21 g/mol
LogP5.61
Rot. Bonds

About (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

(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 (PubChem CID 138669841) has the molecular formula C32H41ClN2O5S and a molecular weight of 601.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138669841
Molecular FormulaC32H41ClN2O5S
Molecular Weight601.21 g/mol
Exact Mass600.24
IUPAC Name(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
SMILESC[C@@H]1CCCC[C@](C)(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C32H41ClN2O5S/c1-21-6-3-4-14-31(2,37)26-11-8-24(26)18-35-19-32(15-5-7-22-16-25(33)10-12-27(22)32)20-40-29-13-9-23(17-28(29)35)30(36)34-41(21,38)39/h9-10,12-13,16-17,21,24,26,37H,3-8,11,14-15,18-20H2,1-2H3,(H,34,36)/t21-,24+,26-,31+,32+/m1/s1
InChIKeyAOQMYMFTEPECBO-GWOOABHNSA-N
XLogP5.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.21
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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'S,8'E,12'S)-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,12'S)-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,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-8,16(25),17,19(24)-tetraene]-15'-one
CID 158365388
(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione
CID 160625550
(19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 138669838
(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,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,9'S,12'R)-7-chloro-9',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]-7',15'-dione
CID 159222754
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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]oxy-7'-hydroxy-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 166942198
US10821115, Example 100102
CID 138670594
(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
(3R,6R,7R,8Z,11R,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732644
(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732567

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCCC[C@](C)(O)[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'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?
The InChIKey is AOQMYMFTEPECBO-GWOOABHNSA-N. The full InChI is InChI=1S/C32H41ClN2O5S/c1-21-6-3-4-14-31(2,37)26-11-8-24(26)18-35-19-32(15-5-7-22-16-25(33)10-12-27(22)32)20-40-29-13-9-23(17-28(29)35)30(36)34-41(21,38)39/h9-10,12-13,16-17,21,24,26,37H,3-8,11,14-15,18-20H2,1-2H3,(H,34,36)/t21-,24+,26-,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.21 g/mol, XLogP of 5.61, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138669841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).