N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C41H53N5O8S — CID 159337597

IUPACN-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)C[C@H]2CC(O)O[C@@H]2[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
InChIInChI=1S/C41H53N5O8S/c1-24-8-12-32-26(15-24)7-6-14-41(32)22-46-19-28-9-11-30(28)35(51-4)17-29-18-36(47)54-37(29)25(2)21-55(50,44-39(49)31-20-45(3)42-40(31)52-5)43-38(48)27-10-13-34(53-23-41)33(46)16-27/h8,10,12-13,15-16,20,25,28-30,35-37,47H,6-7,9,11,14,17-19,21-23H2,1-5H3,(H,43,44,48,49,50)/t25-,28+,29+,30-,35+,36?,37-,41+,55?/m1/s1
InChIKeyCLVBVWACYAVOSX-APOOYUNNSA-N
MW775.97 g/mol
LogP4.97
Rot. Bonds4

About N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 159337597) has the molecular formula C41H53N5O8S and a molecular weight of 775.97 g/mol. Its IUPAC name is N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID159337597
Molecular FormulaC41H53N5O8S
Molecular Weight775.97 g/mol
Exact Mass775.36
IUPAC NameN-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)C[C@H]2CC(O)O[C@@H]2[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
InChIInChI=1S/C41H53N5O8S/c1-24-8-12-32-26(15-24)7-6-14-41(32)22-46-19-28-9-11-30(28)35(51-4)17-29-18-36(47)54-37(29)25(2)21-55(50,44-39(49)31-20-45(3)42-40(31)52-5)43-38(48)27-10-13-34(53-23-41)33(46)16-27/h8,10,12-13,15-16,20,25,28-30,35-37,47H,6-7,9,11,14,17-19,21-23H2,1-5H3,(H,43,44,48,49,50)/t25-,28+,29+,30-,35+,36?,37-,41+,55?/m1/s1
InChIKeyCLVBVWACYAVOSX-APOOYUNNSA-N
XLogP4.97
TPSA153.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.97
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 159767432
N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 160566287
N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 160791072
(3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-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 159431748
N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-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]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 146261533
N-[(3'R,4S,6'R,7'S,8'E,11'S)-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]-3-ethoxy-1-methylpyrazole-4-carboxamide
CID 154977164
N-[(3'R,4S,6'R,7'S,8'S,9'Z,11'S)-7-chloro-7',8'-dihydroxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dihydroxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'S,9'Z,11'S)-7-chloro-7',8'-dimethoxy-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-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'S,7'E,9'Z,11'S)-7-chloro-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-7,9,13,16(25),17,19(24)-hexaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 159739705
N-[(8'E)-7-chloro-10'-hydroxy-7'-methoxy-11',12'-dimethyl-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]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154977167
N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-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]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154977158
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-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]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-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-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-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]-1-methylpyrazole-4-carboxamide
CID 158597997
methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate
CID 159975979
N-[(3'R,4S,6'R,7'S,8'E,11'S)-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]-3-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide
CID 146261434

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 159337597) is N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)C[C@H]2CC(O)O[C@@H]2[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.
What is the InChIKey of N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is CLVBVWACYAVOSX-APOOYUNNSA-N. The full InChI is InChI=1S/C41H53N5O8S/c1-24-8-12-32-26(15-24)7-6-14-41(32)22-46-19-28-9-11-30(28)35(51-4)17-29-18-36(47)54-37(29)25(2)21-55(50,44-39(49)31-20-45(3)42-40(31)52-5)43-38(48)27-10-13-34(53-23-41)33(46)16-27/h8,10,12-13,15-16,20,25,28-30,35-37,47H,6-7,9,11,14,17-19,21-23H2,1-5H3,(H,43,44,48,49,50)/t25-,28+,29+,30-,35+,36?,37-,41+,55?/m1/s1.
What are the key properties of N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 775.97 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 159337597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).