(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one

C32H39ClN2O6S — CID 162136858

IUPAC(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
SMILESC[C@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2
InChIInChI=1S/C32H39ClN2O6S/c1-20-13-25-16-30(41-20)26-7-4-23(26)17-35-18-32(10-2-3-21-14-24(33)6-8-27(21)32)19-40-29-9-5-22(15-28(29)35)31(36)34-42(37,38)12-11-39-25/h5-6,8-9,14-15,20,23,25-26,30H,2-4,7,10-13,16-19H2,1H3,(H,34,36)/t20-,23-,25-,26+,30+,32-/m0/s1
InChIKeyKAUMSMXIRYBJPA-HVUYWELUSA-N
MW615.19 g/mol
LogP4.87
Rot. Bonds

About (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one

(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one (PubChem CID 162136858) has the molecular formula C32H39ClN2O6S and a molecular weight of 615.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
PubChem CID162136858
Molecular FormulaC32H39ClN2O6S
Molecular Weight615.19 g/mol
Exact Mass614.22
IUPAC Name(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
SMILESC[C@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2
InChIInChI=1S/C32H39ClN2O6S/c1-20-13-25-16-30(41-20)26-7-4-23(26)17-35-18-32(10-2-3-21-14-24(33)6-8-27(21)32)19-40-29-9-5-22(15-28(29)35)31(36)34-42(37,38)12-11-39-25/h5-6,8-9,14-15,20,23,25-26,30H,2-4,7,10-13,16-19H2,1H3,(H,34,36)/t20-,23-,25-,26+,30+,32-/m0/s1
InChIKeyKAUMSMXIRYBJPA-HVUYWELUSA-N
XLogP4.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.19
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one with MolForge

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Launch Full Analysis

Related Compounds

(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
CID 162136856
(3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
CID 158733280
(3'R,4S,6'R,7'R,9'R)-7-chloro-7'-hydroxy-9'-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 161359034
(3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
CID 172738949
(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159846457
(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
(3'R,4S,6'R,7'S,9'E)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 157440874
(3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
CID 159880497
(3'R,4S,6'S,8'R,9'E)-7-chloro-8'-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-9,16(25),17,19(24)-tetraene]-15'-one
CID 159571347
(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,11'R,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
CID 162456052
(3'R,4S,6'R,7'R,9'S,12'R)-7-chloro-7'-hydroxy-9',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159646909

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?
The IUPAC name of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one (CID 162136858) is (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one.
What is the SMILES notation for (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?
The canonical SMILES for (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one is C[C@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2.
What is the InChIKey of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?
The InChIKey is KAUMSMXIRYBJPA-HVUYWELUSA-N. The full InChI is InChI=1S/C32H39ClN2O6S/c1-20-13-25-16-30(41-20)26-7-4-23(26)17-35-18-32(10-2-3-21-14-24(33)6-8-27(21)32)19-40-29-9-5-22(15-28(29)35)31(36)34-42(37,38)12-11-39-25/h5-6,8-9,14-15,20,23,25-26,30H,2-4,7,10-13,16-19H2,1H3,(H,34,36)/t20-,23-,25-,26+,30+,32-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?
(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one has a molecular weight of 615.19 g/mol, XLogP of 4.87, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one is sourced from PubChem (CID 162136858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).