(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

C25H27N3O7 — CID 10277556

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIInChI=1S/C25H27N3O7/c1-4-25(33)17-10-19-21-14(9-13-15(11-27(2)3)20(30)6-5-18(13)26-21)23(34-8-7-29)28(19)22(31)16(17)12-35-24(25)32/h5-6,9-10,23,29-30,33H,4,7-8,11-12H2,1-3H3/t23?,25-/m0/s1
InChIKeyIXQYQYYIAUFYIB-YNMFNDETSA-N
MW481.51 g/mol
LogP1.35
Rot. Bonds6

About (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

(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 (PubChem CID 10277556) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10277556
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIInChI=1S/C25H27N3O7/c1-4-25(33)17-10-19-21-14(9-13-15(11-27(2)3)20(30)6-5-18(13)26-21)23(34-8-7-29)28(19)22(31)16(17)12-35-24(25)32/h5-6,9-10,23,29-30,33H,4,7-8,11-12H2,1-3H3/t23?,25-/m0/s1
InChIKeyIXQYQYYIAUFYIB-YNMFNDETSA-N
XLogP1.35
TPSA134.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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 23631031
19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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 68555634
(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
19-ethyl-7,19-dihydroxy-8-[[2-hydroxyethyl(methyl)amino]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 175476319
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)-8-[[azidomethyl(methyl)amino]methyl]-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 129137078
(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
(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
(19S)-8-[[4-(dimethylamino)piperidin-1-yl]methyl]-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 170079075
(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)-8-(aminomethyl)-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 56602815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3c(CN(C)C)c(O)ccc3nc2-1.
What is the InChIKey of (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?
The InChIKey is IXQYQYYIAUFYIB-YNMFNDETSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-4-25(33)17-10-19-21-14(9-13-15(11-27(2)3)20(30)6-5-18(13)26-21)23(34-8-7-29)28(19)22(31)16(17)12-35-24(25)32/h5-6,9-10,23,29-30,33H,4,7-8,11-12H2,1-3H3/t23?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10277556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).