(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde

C29H34N2O8 — CID 56834865

IUPAC(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde
SMILESCOc1c(C)c(OC)c(OC)c2c1C=C1[C@@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N1[C@H]2C=O)N3C
InChIInChI=1S/C29H34N2O8/c1-13-23(34-4)15-10-17-22-21-16(24(35-5)14(2)26(37-7)28(21)39-9)11-18(30(22)3)29(33)31(17)19(12-32)20(15)27(38-8)25(13)36-6/h10,12,18-19,22H,11H2,1-9H3/t18-,19-,22+/m0/s1
InChIKeyIKDKYXHWWWPBFS-CNNODRBYSA-N
MW538.60 g/mol
LogP3.39
Rot. Bonds7

About (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde

(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde (PubChem CID 56834865) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde.

Molecular Properties

Compound Name(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde
PubChem CID56834865
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Name(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde
SMILESCOc1c(C)c(OC)c(OC)c2c1C=C1[C@@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N1[C@H]2C=O)N3C
InChIInChI=1S/C29H34N2O8/c1-13-23(34-4)15-10-17-22-21-16(24(35-5)14(2)26(37-7)28(21)39-9)11-18(30(22)3)29(33)31(17)19(12-32)20(15)27(38-8)25(13)36-6/h10,12,18-19,22H,11H2,1-9H3/t18-,19-,22+/m0/s1
InChIKeyIKDKYXHWWWPBFS-CNNODRBYSA-N
XLogP3.39
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide
CID 58025134
propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate
CID 122393718
3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
CID 3824973
(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328
(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
(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
(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
CID 173484367
(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-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-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-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-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-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-12-one
CID 159971704
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-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-hexaene-3,15-dione
CID 91166509
propan-2-yl (1R,9S,12E)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6330788

Frequently Asked Questions

What is the IUPAC name of (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde?
The IUPAC name of (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde (CID 56834865) is (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde.
What is the SMILES notation for (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde?
The canonical SMILES for (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde is COc1c(C)c(OC)c(OC)c2c1C=C1[C@@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N1[C@H]2C=O)N3C.
What is the InChIKey of (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde?
The InChIKey is IKDKYXHWWWPBFS-CNNODRBYSA-N. The full InChI is InChI=1S/C29H34N2O8/c1-13-23(34-4)15-10-17-22-21-16(24(35-5)14(2)26(37-7)28(21)39-9)11-18(30(22)3)29(33)31(17)19(12-32)20(15)27(38-8)25(13)36-6/h10,12,18-19,22H,11H2,1-9H3/t18-,19-,22+/m0/s1.
What are the key properties of (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde?
(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde has a molecular weight of 538.60 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde is sourced from PubChem (CID 56834865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).