(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone

C35H43N5O7 — CID 154567341

IUPAC(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone
SMILESCOc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CNCCCCNC(=O)c1ccc(OC)c(c1)O2
InChIInChI=1S/C35H43N5O7/c1-23-33(42)38-21-26-12-14-27(20-30(26)46-3)47-31-19-25(13-16-29(31)45-2)34(43)37-18-8-7-17-36-22-32(41)40-28(35(44)39-23)15-11-24-9-5-4-6-10-24/h4-6,9-10,12-14,16,19-20,23,28,36H,7-8,11,15,17-18,21-22H2,1-3H3,(H,37,43)(H,38,42)(H,39,44)(H,40,41)/t23-,28-/m0/s1
InChIKeyQGBHXSWLJYZFCU-FIPFOOKPSA-N
MW645.76 g/mol
LogP2.85
Rot. Bonds5

About (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone

(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone (PubChem CID 154567341) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone.

Molecular Properties

Compound Name(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone
PubChem CID154567341
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Name(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone
SMILESCOc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CNCCCCNC(=O)c1ccc(OC)c(c1)O2
InChIInChI=1S/C35H43N5O7/c1-23-33(42)38-21-26-12-14-27(20-30(26)46-3)47-31-19-25(13-16-29(31)45-2)34(43)37-18-8-7-17-36-22-32(41)40-28(35(44)39-23)15-11-24-9-5-4-6-10-24/h4-6,9-10,12-14,16,19-20,23,28,36H,7-8,11,15,17-18,21-22H2,1-3H3,(H,37,43)(H,38,42)(H,39,44)(H,40,41)/t23-,28-/m0/s1
InChIKeyQGBHXSWLJYZFCU-FIPFOOKPSA-N
XLogP2.85
TPSA156.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone with MolForge

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Related Compounds

(18S,21S)-14-(2-aminoacetyl)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone;hydrochloride
CID 154921977
4,23-dimethoxy-1'-(oxan-4-ylsulfonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione
CID 138382378
(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 137341610
4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione
CID 138382434
(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
CID 69365417
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
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3-(2-phenylethyl)piperidin-2-one
CID 10798202
(1R,2S,8S,11R,15S)-17-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015895
(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 21155793
(3R,8S)-6-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-22-methoxy-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164699266

Frequently Asked Questions

What is the IUPAC name of (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone?
The IUPAC name of (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone (CID 154567341) is (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone.
What is the SMILES notation for (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone?
The canonical SMILES for (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone is COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CNCCCCNC(=O)c1ccc(OC)c(c1)O2.
What is the InChIKey of (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone?
The InChIKey is QGBHXSWLJYZFCU-FIPFOOKPSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-23-33(42)38-21-26-12-14-27(20-30(26)46-3)47-31-19-25(13-16-29(31)45-2)34(43)37-18-8-7-17-36-22-32(41)40-28(35(44)39-23)15-11-24-9-5-4-6-10-24/h4-6,9-10,12-14,16,19-20,23,28,36H,7-8,11,15,17-18,21-22H2,1-3H3,(H,37,43)(H,38,42)(H,39,44)(H,40,41)/t23-,28-/m0/s1.
What are the key properties of (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone?
(18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone has a molecular weight of 645.76 g/mol, XLogP of 2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,21S)-4,26-dimethoxy-21-methyl-18-(2-phenylethyl)-2-oxa-9,14,17,20,23-pentazatricyclo[23.2.2.13,7]triaconta-1(27),3,5,7(30),25,28-hexaene-8,16,19,22-tetrone is sourced from PubChem (CID 154567341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).