(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one

C35H45ClN2O5S — CID 158053282

IUPAC(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one
SMILESCCC(=O)C[S@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C35H45ClN2O5S/c1-3-28(39)21-44(41)17-6-4-5-9-32(42-2)29-13-10-26(29)20-38-22-35(16-7-8-24-18-27(36)12-14-30(24)35)23-43-33-15-11-25(19-31(33)38)34(40)37-44/h11-12,14-15,18-19,26,29,32H,3-10,13,16-17,20-23H2,1-2H3/t26-,29+,32-,35-,44-/m0/s1
InChIKeyAVBMSBMUEALKSG-PDCBHMBGSA-N
MW641.27 g/mol
LogP7.02
Rot. Bonds4

About (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 158053282) has the molecular formula C35H45ClN2O5S and a molecular weight of 641.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one
PubChem CID158053282
Molecular FormulaC35H45ClN2O5S
Molecular Weight641.27 g/mol
Exact Mass640.27
IUPAC Name(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one
SMILESCCC(=O)C[S@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C35H45ClN2O5S/c1-3-28(39)21-44(41)17-6-4-5-9-32(42-2)29-13-10-26(29)20-38-22-35(16-7-8-24-18-27(36)12-14-30(24)35)23-43-33-15-11-25(19-31(33)38)34(40)37-44/h11-12,14-15,18-19,26,29,32H,3-10,13,16-17,20-23H2,1-2H3/t26-,29+,32-,35-,44-/m0/s1
InChIKeyAVBMSBMUEALKSG-PDCBHMBGSA-N
XLogP7.02
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.27
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 157420101
ethyl N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate;(3'R,4S,6'R,7'S,8'E,13'S)-7'-methoxy-7-methyl-13'-oxo-13'-(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-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one
CID 161321097
(3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-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-13,16(25),17,19(24)-tetraene]-15'-one
CID 153280030
CID 163897956
CID 163897956
(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-[(2S,3R)-3-methoxy-2-methylazetidin-1-yl]-2-oxoethyl]-11'-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-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 161010031
(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxo-4-pyridin-2-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 148735208
(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-7'-methoxy-13'-[4-(4-methyl-1,3-thiazol-5-yl)-2-oxobutyl]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 161343393
methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-oxopropyl]azetidine-1-carboxylate
CID 158663721
(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane
CID 167657564
(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[3-(3-methoxy-3-methylcyclobutyl)-2-oxopropyl]-11'-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-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 153148964
(3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-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-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 160776643
(3'R,4S,6'R,7'S,8'E,12'R,13'S)-12'-ethyl-7'-methoxy-7-methyl-13'-oxo-13'-(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-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 158688031

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one (CID 158053282) is (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one is CCC(=O)C[S@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CCCCC1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one?
The InChIKey is AVBMSBMUEALKSG-PDCBHMBGSA-N. The full InChI is InChI=1S/C35H45ClN2O5S/c1-3-28(39)21-44(41)17-6-4-5-9-32(42-2)29-13-10-26(29)20-38-22-35(16-7-8-24-18-27(36)12-14-30(24)35)23-43-33-15-11-25(19-31(33)38)34(40)37-44/h11-12,14-15,18-19,26,29,32H,3-10,13,16-17,20-23H2,1-2H3/t26-,29+,32-,35-,44-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one?
(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 641.27 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(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-13,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 158053282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).