N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide

C35H36N4O9 — CID 162633848

IUPACN-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)N[C@H]2C[C@H]3C(=O)NCc4nc(oc4C)-c4ccc(OC)c(c4)Oc4cc(ccc4O)CCC(=O)N3C2)c1
InChIInChI=1S/C35H36N4O9/c1-20-26-17-36-34(43)27-15-23(37-32(41)19-46-25-6-4-5-24(16-25)44-2)18-39(27)33(42)12-8-21-7-10-28(40)30(13-21)48-31-14-22(35(38-26)47-20)9-11-29(31)45-3/h4-7,9-11,13-14,16,23,27,40H,8,12,15,17-19H2,1-3H3,(H,36,43)(H,37,41)/t23-,27-/m0/s1
InChIKeyKYNBICLCUXQOSH-HOFKKMOUSA-N
MW656.69 g/mol
LogP3.89
Rot. Bonds6

About N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide

N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide (PubChem CID 162633848) has the molecular formula C35H36N4O9 and a molecular weight of 656.69 g/mol. Its IUPAC name is N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide
PubChem CID162633848
Molecular FormulaC35H36N4O9
Molecular Weight656.69 g/mol
Exact Mass656.25
IUPAC NameN-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)N[C@H]2C[C@H]3C(=O)NCc4nc(oc4C)-c4ccc(OC)c(c4)Oc4cc(ccc4O)CCC(=O)N3C2)c1
InChIInChI=1S/C35H36N4O9/c1-20-26-17-36-34(43)27-15-23(37-32(41)19-46-25-6-4-5-24(16-25)44-2)18-39(27)33(42)12-8-21-7-10-28(40)30(13-21)48-31-14-22(35(38-26)47-20)9-11-29(31)45-3/h4-7,9-11,13-14,16,23,27,40H,8,12,15,17-19H2,1-3H3,(H,36,43)(H,37,41)/t23-,27-/m0/s1
InChIKeyKYNBICLCUXQOSH-HOFKKMOUSA-N
XLogP3.89
TPSA161.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.69
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide with MolForge

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Related Compounds

N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide
CID 162632042
N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 162637958
N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]-4-methylpentanamide
CID 162637303
2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide
CID 162636646
2-(3-methoxyphenoxy)-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 16822124
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 6497027
(9R)-9-benzyl-13-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138810556
cis-(1R,3S)-3-[[2-(3-methoxyphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678646
2-(3-methoxyphenoxy)-N-(4-pyrimidin-2-yloxycyclohexyl)acetamide
CID 91626250
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 56865483
2-(4-fluorophenoxy)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 16822193
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxyacetamide
CID 6496988

Frequently Asked Questions

What is the IUPAC name of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide?
The IUPAC name of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide (CID 162633848) is N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)N[C@H]2C[C@H]3C(=O)NCc4nc(oc4C)-c4ccc(OC)c(c4)Oc4cc(ccc4O)CCC(=O)N3C2)c1.
What is the InChIKey of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide?
The InChIKey is KYNBICLCUXQOSH-HOFKKMOUSA-N. The full InChI is InChI=1S/C35H36N4O9/c1-20-26-17-36-34(43)27-15-23(37-32(41)19-46-25-6-4-5-24(16-25)44-2)18-39(27)33(42)12-8-21-7-10-28(40)30(13-21)48-31-14-22(35(38-26)47-20)9-11-29(31)45-3/h4-7,9-11,13-14,16,23,27,40H,8,12,15,17-19H2,1-3H3,(H,36,43)(H,37,41)/t23-,27-/m0/s1.
What are the key properties of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide?
N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide has a molecular weight of 656.69 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 162633848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).