(19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C28H25N3O5 — CID 14761109

IUPAC(19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)c4ccccc4)c(O)ccc3nc2-1
InChIInChI=1S/C28H25N3O5/c1-3-28(35)21-12-23-25-16(13-31(23)26(33)20(21)15-36-27(28)34)11-18-19(24(32)10-9-22(18)29-25)14-30(2)17-7-5-4-6-8-17/h4-12,32,35H,3,13-15H2,1-2H3/t28-/m0/s1
InChIKeyRFNQZUWFWCJUHR-NDEPHWFRSA-N
MW483.52 g/mol
LogP3.42
Rot. Bonds4

About (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 14761109) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID14761109
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)c4ccccc4)c(O)ccc3nc2-1
InChIInChI=1S/C28H25N3O5/c1-3-28(35)21-12-23-25-16(13-31(23)26(33)20(21)15-36-27(28)34)11-18-19(24(32)10-9-22(18)29-25)14-30(2)17-7-5-4-6-8-17/h4-12,32,35H,3,13-15H2,1-2H3/t28-/m0/s1
InChIKeyRFNQZUWFWCJUHR-NDEPHWFRSA-N
XLogP3.42
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 14761109) is (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)c4ccccc4)c(O)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is RFNQZUWFWCJUHR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-3-28(35)21-12-23-25-16(13-31(23)26(33)20(21)15-36-27(28)34)11-18-19(24(32)10-9-22(18)29-25)14-30(2)17-7-5-4-6-8-17/h4-12,32,35H,3,13-15H2,1-2H3/t28-/m0/s1.
What are the key properties of (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 483.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-7,19-dihydroxy-8-[(N-methylanilino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 14761109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).