N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide

C32H43N3O8 — CID 14137827

IUPACN-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide
SMILESCOc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](CN1[C@@H]2CNC(=O)C(C)=O)N3C
InChIInChI=1S/C32H43N3O8/c1-15-26(38-5)19-11-18-14-35-21(25(34(18)4)24(19)31(43-10)29(15)41-8)12-20-23(22(35)13-33-32(37)17(3)36)30(42-9)28(40-7)16(2)27(20)39-6/h18,21-22,25H,11-14H2,1-10H3,(H,33,37)/t18-,21-,22+,25+/m0/s1
InChIKeyPLCPJIVULJOWET-QWUVBGQNSA-N
MW597.71 g/mol
LogP2.94
Rot. Bonds9

About N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide

N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide (PubChem CID 14137827) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide
PubChem CID14137827
Molecular FormulaC32H43N3O8
Molecular Weight597.71 g/mol
Exact Mass597.31
IUPAC NameN-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide
SMILESCOc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](CN1[C@@H]2CNC(=O)C(C)=O)N3C
InChIInChI=1S/C32H43N3O8/c1-15-26(38-5)19-11-18-14-35-21(25(34(18)4)24(19)31(43-10)29(15)41-8)12-20-23(22(35)13-33-32(37)17(3)36)30(42-9)28(40-7)16(2)27(20)39-6/h18,21-22,25H,11-14H2,1-10H3,(H,33,37)/t18-,21-,22+,25+/m0/s1
InChIKeyPLCPJIVULJOWET-QWUVBGQNSA-N
XLogP2.94
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide with MolForge

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Related Compounds

N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
CID 50918909
[(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxopropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 59874644
[(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate
CID 162819176
[(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane
CID 142096621
(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 102577795
N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide
CID 58717067
N-[[(1R,2S,10R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-hydroxynaphthalene-1-carboxamide
CID 59035068
(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide
CID 11600232
N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
CID 11686423
N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
CID 11556827
(6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 71763203
benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate
CID 173497951

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide?
The IUPAC name of N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide (CID 14137827) is N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide.
What is the SMILES notation for N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide?
The canonical SMILES for N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide is COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](CN1[C@@H]2CNC(=O)C(C)=O)N3C.
What is the InChIKey of N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide?
The InChIKey is PLCPJIVULJOWET-QWUVBGQNSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-15-26(38-5)19-11-18-14-35-21(25(34(18)4)24(19)31(43-10)29(15)41-8)12-20-23(22(35)13-33-32(37)17(3)36)30(42-9)28(40-7)16(2)27(20)39-6/h18,21-22,25H,11-14H2,1-10H3,(H,33,37)/t18-,21-,22+,25+/m0/s1.
What are the key properties of N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide?
N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide has a molecular weight of 597.71 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,10S,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-oxopropanamide is sourced from PubChem (CID 14137827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).