(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

C29H37N5O8 — CID 166614417

IUPAC(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCCN2CCOCC2)NC1=O
InChIInChI=1S/C29H37N5O8/c1-17-26(37)32-23(28(39)30-9-10-34-11-13-41-14-12-34)15-19-3-5-20(6-4-19)42-21-7-8-24(36)22(16-21)27(38)33-25(18(2)35)29(40)31-17/h3-8,16-18,23,25,35-36H,9-15H2,1-2H3,(H,30,39)(H,31,40)(H,32,37)(H,33,38)/t17-,18+,23-,25-/m0/s1
InChIKeyMDAZBTKZRAGAPW-PJCFOSJUSA-N
MW583.64 g/mol
LogP-0.34
Rot. Bonds5

About (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (PubChem CID 166614417) has the molecular formula C29H37N5O8 and a molecular weight of 583.64 g/mol. Its IUPAC name is (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.

Molecular Properties

Compound Name(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
PubChem CID166614417
Molecular FormulaC29H37N5O8
Molecular Weight583.64 g/mol
Exact Mass583.26
IUPAC Name(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCCN2CCOCC2)NC1=O
InChIInChI=1S/C29H37N5O8/c1-17-26(37)32-23(28(39)30-9-10-34-11-13-41-14-12-34)15-19-3-5-20(6-4-19)42-21-7-8-24(36)22(16-21)27(38)33-25(18(2)35)29(40)31-17/h3-8,16-18,23,25,35-36H,9-15H2,1-2H3,(H,30,39)(H,31,40)(H,32,37)(H,33,38)/t17-,18+,23-,25-/m0/s1
InChIKeyMDAZBTKZRAGAPW-PJCFOSJUSA-N
XLogP-0.34
TPSA178.56 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide with MolForge

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Related Compounds

(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(oxan-4-ylmethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166617626
(10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166618614
(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166621923
(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione
CID 166615579
(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622253
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 110689653
(4S,7R,14S)-4-methyl-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclopentane]-14-carboxamide
CID 133076708
(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074257
(6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131905091
(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 102507420
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The IUPAC name of (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (CID 166614417) is (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.
What is the SMILES notation for (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The canonical SMILES for (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCCN2CCOCC2)NC1=O.
What is the InChIKey of (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The InChIKey is MDAZBTKZRAGAPW-PJCFOSJUSA-N. The full InChI is InChI=1S/C29H37N5O8/c1-17-26(37)32-23(28(39)30-9-10-34-11-13-41-14-12-34)15-19-3-5-20(6-4-19)42-21-7-8-24(36)22(16-21)27(38)33-25(18(2)35)29(40)31-17/h3-8,16-18,23,25,35-36H,9-15H2,1-2H3,(H,30,39)(H,31,40)(H,32,37)(H,33,38)/t17-,18+,23-,25-/m0/s1.
What are the key properties of (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide has a molecular weight of 583.64 g/mol, XLogP of -0.34, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is sourced from PubChem (CID 166614417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).