(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

C29H36N4O8 — CID 166617626

IUPAC(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
SMILESC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCC2CCOCC2)NC1=O
InChIInChI=1S/C29H36N4O8/c1-16-26(36)32-23(28(38)30-15-19-9-11-40-12-10-19)13-18-3-5-20(6-4-18)41-21-7-8-24(35)22(14-21)27(37)33-25(17(2)34)29(39)31-16/h3-8,14,16-17,19,23,25,34-35H,9-13,15H2,1-2H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)/t16-,17+,23-,25-/m0/s1
InChIKeyZYVCLNQPDQIOPS-ZURKZPJMSA-N
MW568.63 g/mol
LogP0.75
Rot. Bonds4

About (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

(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 (PubChem CID 166617626) has the molecular formula C29H36N4O8 and a molecular weight of 568.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166617626
Molecular FormulaC29H36N4O8
Molecular Weight568.63 g/mol
Exact Mass568.25
IUPAC Name(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
SMILESC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCC2CCOCC2)NC1=O
InChIInChI=1S/C29H36N4O8/c1-16-26(36)32-23(28(38)30-15-19-9-11-40-12-10-19)13-18-3-5-20(6-4-18)41-21-7-8-24(35)22(14-21)27(37)33-25(17(2)34)29(39)31-16/h3-8,14,16-17,19,23,25,34-35H,9-13,15H2,1-2H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)/t16-,17+,23-,25-/m0/s1
InChIKeyZYVCLNQPDQIOPS-ZURKZPJMSA-N
XLogP0.75
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-(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 with MolForge

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Related Compounds

(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
(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622620
(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)-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
(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
(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
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
(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
(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide
CID 131924941
(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione
CID 129321124
(14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.13,7.15,20.18,12]dotriaconta-1(27),3,5,7(32),8,10,12(31),25,28-nonaene-23-carboxylic acid
CID 162937762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCC2CCOCC2)NC1=O.
What is the InChIKey of (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?
The InChIKey is ZYVCLNQPDQIOPS-ZURKZPJMSA-N. The full InChI is InChI=1S/C29H36N4O8/c1-16-26(36)32-23(28(38)30-15-19-9-11-40-12-10-19)13-18-3-5-20(6-4-18)41-21-7-8-24(35)22(14-21)27(37)33-25(17(2)34)29(39)31-16/h3-8,14,16-17,19,23,25,34-35H,9-13,15H2,1-2H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)/t16-,17+,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.63 g/mol, XLogP of 0.75, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166617626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).