(19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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

C26H30N4O5 — CID 74222499

IUPAC(19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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
SMILESCCc1c2c(nc3cc(CNC)c(O)c(CNC)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C26H30N4O5/c1-5-14-16-11-30-20(8-18-17(24(30)32)12-35-25(33)26(18,34)6-2)22(16)29-19-7-13(9-27-3)23(31)15(10-28-4)21(14)19/h7-8,27-28,31,34H,5-6,9-12H2,1-4H3/t26-/m0/s1
InChIKeyMUZNJDGTZWLLDY-SANMLTNESA-N
MW478.55 g/mol
LogP1.79
Rot. Bonds6

About (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 74222499) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 CID74222499
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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
SMILESCCc1c2c(nc3cc(CNC)c(O)c(CNC)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C26H30N4O5/c1-5-14-16-11-30-20(8-18-17(24(30)32)12-35-25(33)26(18,34)6-2)22(16)29-19-7-13(9-27-3)23(31)15(10-28-4)21(14)19/h7-8,27-28,31,34H,5-6,9-12H2,1-4H3/t26-/m0/s1
InChIKeyMUZNJDGTZWLLDY-SANMLTNESA-N
XLogP1.79
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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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Related Compounds

(19S)-10,19-diethyl-7,19-dihydroxy-6-(methylaminomethyl)-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 74222417
(19S)-6,8-bis[(dimethylamino)methyl]-10,19-diethyl-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 74222501
(19S)-6,8-bis(azetidin-1-ylmethyl)-10,19-diethyl-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 74222170
(19S)-10,19-diethyl-19-hydroxy-8-[(methylsulfanylamino)methyl]-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 142232707
N-[[(19S)-10,19-diethyl-7,19-dihydroxy-14,18-dioxo-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)-heptaen-8-yl]methyl]acetamide
CID 54761283
(19S)-10,19-diethyl-7,19-dihydroxy-8-(pyrrolidin-1-ylmethyl)-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 74222335
8-chloro-10,19-diethyl-19-hydroxy-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 76510529
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045592
19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-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 75085602
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
(18S)-2,5,18-triethyl-10-fluoro-18-hydroxy-8,20-dioxa-5,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
CID 170068760

Frequently Asked Questions

What is the IUPAC name of (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 74222499) is (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 CCc1c2c(nc3cc(CNC)c(O)c(CNC)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 MUZNJDGTZWLLDY-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N4O5/c1-5-14-16-11-30-20(8-18-17(24(30)32)12-35-25(33)26(18,34)6-2)22(16)29-19-7-13(9-27-3)23(31)15(10-28-4)21(14)19/h7-8,27-28,31,34H,5-6,9-12H2,1-4H3/t26-/m0/s1.
What are the key properties of (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 478.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 74222499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).