(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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

C37H49ClN2O7S — CID 155640440

IUPAC(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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
SMILESCOC1COC([C@H]2CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)OC1
InChIInChI=1S/C37H49ClN2O7S/c1-23-6-4-8-31(36-45-19-29(44-3)20-46-36)30-12-9-27(30)18-40-21-37(15-5-7-25-16-28(38)11-13-32(25)37)22-47-34-14-10-26(17-33(34)40)35(41)39-48(42,43)24(23)2/h10-11,13-14,16-17,23-24,27,29-31,36H,4-9,12,15,18-22H2,1-3H3,(H,39,41)/t23-,24+,27-,29?,30+,31-,36?,37-/m0/s1
InChIKeyWMKQOTDBIUWSIN-HVAZJRHOSA-N
MW701.33 g/mol
LogP6.11
Rot. Bonds2

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 (PubChem CID 155640440) has the molecular formula C37H49ClN2O7S and a molecular weight of 701.33 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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.

Molecular Properties

Compound Name(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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
PubChem CID155640440
Molecular FormulaC37H49ClN2O7S
Molecular Weight701.33 g/mol
Exact Mass700.29
IUPAC Name(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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
SMILESCOC1COC([C@H]2CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)OC1
InChIInChI=1S/C37H49ClN2O7S/c1-23-6-4-8-31(36-45-19-29(44-3)20-46-36)30-12-9-27(30)18-40-21-37(15-5-7-25-16-28(38)11-13-32(25)37)22-47-34-14-10-26(17-33(34)40)35(41)39-48(42,43)24(23)2/h10-11,13-14,16-17,23-24,27,29-31,36H,4-9,12,15,18-22H2,1-3H3,(H,39,41)/t23-,24+,27-,29?,30+,31-,36?,37-/m0/s1
InChIKeyWMKQOTDBIUWSIN-HVAZJRHOSA-N
XLogP6.11
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.33
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 with MolForge

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Related Compounds

bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-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);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-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 159783038
(3'R,4S,6'R,7'S,11'S,12'R)-7'-[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 155640446
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-2-yl]-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 155640430
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-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;bis((3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-11',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 158696541
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]-1,3-dioxan-2-yl]-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 155640432
(7'R)-7-chloro-7'-(methoxymethyl)-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 142537833
(3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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 155640427
(3'R,4S,6'R,7'R,11'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 142532563
(3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 142532754
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-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;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-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;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-hydroxyazetidin-1-yl)-1,3-dioxan-2-yl]-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 159016780
(3'R,4S,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 175725510
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 158994109

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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?
The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 155640440) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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.
What is the SMILES notation for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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?
The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 is COC1COC([C@H]2CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)OC1.
What is the InChIKey of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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?
The InChIKey is WMKQOTDBIUWSIN-HVAZJRHOSA-N. The full InChI is InChI=1S/C37H49ClN2O7S/c1-23-6-4-8-31(36-45-19-29(44-3)20-46-36)30-12-9-27(30)18-40-21-37(15-5-7-25-16-28(38)11-13-32(25)37)22-47-34-14-10-26(17-33(34)40)35(41)39-48(42,43)24(23)2/h10-11,13-14,16-17,23-24,27,29-31,36H,4-9,12,15,18-22H2,1-3H3,(H,39,41)/t23-,24+,27-,29?,30+,31-,36?,37-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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?
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 has a molecular weight of 701.33 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-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 is sourced from PubChem (CID 155640440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).