2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide

C40H54ClN3O5S — CID 158078661

IUPAC2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CC(=O)N(CC)CC)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C40H54ClN3O5S/c1-7-43(8-2)37(45)23-40(48-5)20-9-11-27(3)28(4)50(6,47)42-38(46)30-14-18-36-35(22-30)44(24-31-13-16-34(31)40)25-39(26-49-36)19-10-12-29-21-32(41)15-17-33(29)39/h9,14-15,17-18,20-22,27-28,31,34H,6-8,10-13,16,19,23-26H2,1-5H3,(H,42,46,47)/b20-9+/t27-,28+,31-,34+,39-,40+,50?/m0/s1
InChIKeyVJZNHNKIPNQGBZ-LUNKZDIUSA-N
MW724.41 g/mol
LogP6.83
Rot. Bonds5

About 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide

2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide (PubChem CID 158078661) has the molecular formula C40H54ClN3O5S and a molecular weight of 724.41 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide
PubChem CID158078661
Molecular FormulaC40H54ClN3O5S
Molecular Weight724.41 g/mol
Exact Mass723.35
IUPAC Name2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide
SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CC(=O)N(CC)CC)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C40H54ClN3O5S/c1-7-43(8-2)37(45)23-40(48-5)20-9-11-27(3)28(4)50(6,47)42-38(46)30-14-18-36-35(22-30)44(24-31-13-16-34(31)40)25-39(26-49-36)19-10-12-29-21-32(41)15-17-33(29)39/h9,14-15,17-18,20-22,27-28,31,34H,6-8,10-13,16,19,23-26H2,1-5H3,(H,42,46,47)/b20-9+/t27-,28+,31-,34+,39-,40+,50?/m0/s1
InChIKeyVJZNHNKIPNQGBZ-LUNKZDIUSA-N
XLogP6.83
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.41
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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 157407148
methyl (2S)-2-[[2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]acetyl]amino]-3-oxobutanoate
CID 157243414
bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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 158547711
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[2-[cyclopentyl(methyl)amino]ethyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 157145876
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[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 159158248
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(2-piperidin-1-ylethyl)spiro[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 158320380
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(5-methyl-1,2-oxazol-3-yl)methyl]-13'-oxospiro[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 158368903
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-7'-(1,3-oxazol-2-ylmethyl)-13'-oxospiro[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 159833726
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-7'-(2-morpholin-4-ylethyl)-13'-oxospiro[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 157145875
2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N-[(2R)-1-methoxypropan-2-yl]-N-methylacetamide;2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N-[(2S)-1-methoxypropan-2-yl]-N-methylacetamide
CID 159714454
2-[(3'R,4S,6'R,7'S,8'E,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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide
CID 138669779
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
CID 157127943

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide (CID 158078661) is 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CC(=O)N(CC)CC)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide?
The InChIKey is VJZNHNKIPNQGBZ-LUNKZDIUSA-N. The full InChI is InChI=1S/C40H54ClN3O5S/c1-7-43(8-2)37(45)23-40(48-5)20-9-11-27(3)28(4)50(6,47)42-38(46)30-14-18-36-35(22-30)44(24-31-13-16-34(31)40)25-39(26-49-36)19-10-12-29-21-32(41)15-17-33(29)39/h9,14-15,17-18,20-22,27-28,31,34H,6-8,10-13,16,19,23-26H2,1-5H3,(H,42,46,47)/b20-9+/t27-,28+,31-,34+,39-,40+,50?/m0/s1.
What are the key properties of 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide?
2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide has a molecular weight of 724.41 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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-8,16(25),17,19(24)-tetraene]-7'-yl]-N,N-diethylacetamide is sourced from PubChem (CID 158078661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).