(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone

C27H28N2O8 — CID 173484354

IUPAC(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H]1C3=Cc4c(C)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2=O)N1C
InChIInChI=1S/C27H28N2O8/c1-10-11(2)25(36-6)26(37-7)16-13(10)8-14-19-17-18(21(31)12(3)24(35-5)23(17)33)22(32)20(28(19)4)27(34)29(14)15(16)9-30/h8,15,19-20,30H,9H2,1-7H3/t15-,19+,20-/m0/s1
InChIKeyDQSJVGKKGVWRRE-BEVDRBHNSA-N
MW508.53 g/mol
LogP1.17
Rot. Bonds4

About (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone

(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone (PubChem CID 173484354) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone.

Molecular Properties

Compound Name(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone
PubChem CID173484354
Molecular FormulaC27H28N2O8
Molecular Weight508.53 g/mol
Exact Mass508.18
IUPAC Name(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H]1C3=Cc4c(C)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2=O)N1C
InChIInChI=1S/C27H28N2O8/c1-10-11(2)25(36-6)26(37-7)16-13(10)8-14-19-17-18(21(31)12(3)24(35-5)23(17)33)22(32)20(28(19)4)27(34)29(14)15(16)9-30/h8,15,19-20,30H,9H2,1-7H3/t15-,19+,20-/m0/s1
InChIKeyDQSJVGKKGVWRRE-BEVDRBHNSA-N
XLogP1.17
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone?
The IUPAC name of (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone (CID 173484354) is (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone.
What is the SMILES notation for (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone?
The canonical SMILES for (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone is COC1=C(C)C(=O)C2=C(C1=O)[C@H]1C3=Cc4c(C)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2=O)N1C.
What is the InChIKey of (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone?
The InChIKey is DQSJVGKKGVWRRE-BEVDRBHNSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-10-11(2)25(36-6)26(37-7)16-13(10)8-14-19-17-18(21(31)12(3)24(35-5)23(17)33)22(32)20(28(19)4)27(34)29(14)15(16)9-30/h8,15,19-20,30H,9H2,1-7H3/t15-,19+,20-/m0/s1.
What are the key properties of (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone?
(1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone has a molecular weight of 508.53 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,13S)-10-(hydroxymethyl)-7,8,18-trimethoxy-5,6,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),17-hexaene-12,14,16,19-tetrone is sourced from PubChem (CID 173484354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).