(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

C28H33N3O5 — CID 123926983

IUPAC(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCCN(C)C(C)c1c(O)ccc2nc3c(cc12)C(C)n1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC(C)C
InChIInChI=1S/C28H33N3O5/c1-7-30(6)16(5)24-18-10-17-15(4)31-22(25(17)29-21(18)8-9-23(24)32)11-20-19(26(31)33)13-36-27(34)28(20,35)12-14(2)3/h8-11,14-16,32,35H,7,12-13H2,1-6H3/t15?,16?,28-/m0/s1
InChIKeyMUKAHZCMXJPZNJ-HFECXHBLSA-N
MW491.59 g/mol
LogP3.99
Rot. Bonds5

About (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (PubChem CID 123926983) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
PubChem CID123926983
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCCN(C)C(C)c1c(O)ccc2nc3c(cc12)C(C)n1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC(C)C
InChIInChI=1S/C28H33N3O5/c1-7-30(6)16(5)24-18-10-17-15(4)31-22(25(17)29-21(18)8-9-23(24)32)11-20-19(26(31)33)13-36-27(34)28(20,35)12-14(2)3/h8-11,14-16,32,35H,7,12-13H2,1-6H3/t15?,16?,28-/m0/s1
InChIKeyMUKAHZCMXJPZNJ-HFECXHBLSA-N
XLogP3.99
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(12R,19S)-8-[(dimethylamino)methyl]-19-ethyl-7,12,19-trihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 10203444
19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-8-olate
CID 24877143
(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 10277556
(19S)-19-ethyl-12,19-dihydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 11269837
(12S,19S)-19-ethyl-12,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 162984739
(19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57089621
(19S)-19-ethyl-7,19-dihydroxy-10-[(1R)-1-hydroxyethyl]-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 172508486
2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-12-yl]acetic acid
CID 15489230
19-ethyl-8-[[ethyl(methyl)amino]methyl]-7,19-dihydroxy-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 72574185
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-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 162165259
(19S)-8-[2-(dimethylamino)ethyl]-19-ethyl-7,19-dihydroxy-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 67767936
(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 87925231

Frequently Asked Questions

What is the IUPAC name of (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (CID 123926983) is (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is CCN(C)C(C)c1c(O)ccc2nc3c(cc12)C(C)n1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC(C)C.
What is the InChIKey of (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The InChIKey is MUKAHZCMXJPZNJ-HFECXHBLSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-7-30(6)16(5)24-18-10-17-15(4)31-22(25(17)29-21(18)8-9-23(24)32)11-20-19(26(31)33)13-36-27(34)28(20,35)12-14(2)3/h8-11,14-16,32,35H,7,12-13H2,1-6H3/t15?,16?,28-/m0/s1.
What are the key properties of (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione has a molecular weight of 491.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 123926983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).