(7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone

C29H36N4O7 — CID 157012298

IUPAC(7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
SMILESCOc1ccccc1-c1ccc2c(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCCO2
InChIInChI=1S/C29H36N4O7/c1-16(2)25-28(37)31-17(3)29(38)33-15-19(34)14-22(33)27(36)30-11-12-40-24-10-9-18(13-21(24)26(35)32-25)20-7-5-6-8-23(20)39-4/h5-10,13,16-17,19,22,25,34H,11-12,14-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t17-,19+,22+,25+/m1/s1
InChIKeyZNDPDQNZZJTRCZ-NHGJLWFOSA-N
MW552.63 g/mol
LogP1.09
Rot. Bonds3

About (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone

(7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone (PubChem CID 157012298) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone.

Molecular Properties

Compound Name(7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
PubChem CID157012298
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Name(7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
SMILESCOc1ccccc1-c1ccc2c(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCCO2
InChIInChI=1S/C29H36N4O7/c1-16(2)25-28(37)31-17(3)29(38)33-15-19(34)14-22(33)27(36)30-11-12-40-24-10-9-18(13-21(24)26(35)32-25)20-7-5-6-8-23(20)39-4/h5-10,13,16-17,19,22,25,34H,11-12,14-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t17-,19+,22+,25+/m1/s1
InChIKeyZNDPDQNZZJTRCZ-NHGJLWFOSA-N
XLogP1.09
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone with MolForge

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Related Compounds

(7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
CID 157014214
5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide
CID 157019892
(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075155
(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131902227
(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone
CID 133079960
(7R,14S)-N-[2-(4-methoxyphenoxy)ethyl]-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'-cyclohexane]-14-carboxamide
CID 133076867
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
(7R,14S)-N-(3-methoxypropyl)-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'-cyclohexane]-14-carboxamide
CID 133077365
(4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074516
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663

Frequently Asked Questions

What is the IUPAC name of (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?
The IUPAC name of (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone (CID 157012298) is (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone.
What is the SMILES notation for (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?
The canonical SMILES for (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone is COc1ccccc1-c1ccc2c(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCCO2.
What is the InChIKey of (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?
The InChIKey is ZNDPDQNZZJTRCZ-NHGJLWFOSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-16(2)25-28(37)31-17(3)29(38)33-15-19(34)14-22(33)27(36)30-11-12-40-24-10-9-18(13-21(24)26(35)32-25)20-7-5-6-8-23(20)39-4/h5-10,13,16-17,19,22,25,34H,11-12,14-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t17-,19+,22+,25+/m1/s1.
What are the key properties of (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?
(7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone has a molecular weight of 552.63 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,13R,16S)-9-hydroxy-21-(2-methoxyphenyl)-13-methyl-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone is sourced from PubChem (CID 157012298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).