(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

C26H37N7O7 — CID 98869179

IUPAC(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESCn1ccnc1CN1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)C3CC3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H37N7O7/c1-30-5-4-27-20(30)13-32-11-15-8-16(32)26(39)31-6-7-33(25(38)14-2-3-14)17(12-31)24(37)28-10-19-23(36)22(35)18(40-19)9-21(34)29-15/h4-5,14-19,22-23,35-36H,2-3,6-13H2,1H3,(H,28,37)(H,29,34)/t15-,16-,17-,18-,19+,22-,23+/m0/s1
InChIKeyOVBKREXZTJXYSQ-ZWJIQWELSA-N
MW559.62 g/mol
LogP-3.06
Rot. Bonds3

About (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 98869179) has the molecular formula C26H37N7O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID98869179
Molecular FormulaC26H37N7O7
Molecular Weight559.62 g/mol
Exact Mass559.28
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESCn1ccnc1CN1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)C3CC3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H37N7O7/c1-30-5-4-27-20(30)13-32-11-15-8-16(32)26(39)31-6-7-33(25(38)14-2-3-14)17(12-31)24(37)28-10-19-23(36)22(35)18(40-19)9-21(34)29-15/h4-5,14-19,22-23,35-36H,2-3,6-13H2,1H3,(H,28,37)(H,29,34)/t15-,16-,17-,18-,19+,22-,23+/m0/s1
InChIKeyOVBKREXZTJXYSQ-ZWJIQWELSA-N
XLogP-3.06
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 5-3.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione with MolForge

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Related Compounds

(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869122
(3S,6S,10S,11R,12S,13R,17S)-18-(4-fluorobenzoyl)-11,12-dihydroxy-4-propyl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869197
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(oxane-4-carbonyl)-4-propan-2-yl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869139
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-4-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632835
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-4-methyl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869187
[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308
8-(cyclopropanecarbonyl)-2-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56892074
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
(3S,6S,10S,11R,12S,13R,17R)-15-acetyl-11,12-dihydroxy-4-propan-2-yl-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
CID 97433085
(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
CID 11735115
(3S,5R)-5-(4-fluorophenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 129349173
(2R)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95509884

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 98869179) is (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.
What is the SMILES notation for (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The canonical SMILES for (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is Cn1ccnc1CN1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)C3CC3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is OVBKREXZTJXYSQ-ZWJIQWELSA-N. The full InChI is InChI=1S/C26H37N7O7/c1-30-5-4-27-20(30)13-32-11-15-8-16(32)26(39)31-6-7-33(25(38)14-2-3-14)17(12-31)24(37)28-10-19-23(36)22(35)18(40-19)9-21(34)29-15/h4-5,14-19,22-23,35-36H,2-3,6-13H2,1H3,(H,28,37)(H,29,34)/t15-,16-,17-,18-,19+,22-,23+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione has a molecular weight of 559.62 g/mol, XLogP of -3.06, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is sourced from PubChem (CID 98869179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).