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

C29H36F3N5O8 — CID 99693796

IUPAC(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C29H36F3N5O8/c30-29(31,32)45-18-5-1-15(2-6-18)12-36-13-17-9-19(36)28(43)35-7-8-37(27(42)16-3-4-16)20(14-35)26(41)33-11-22-25(40)24(39)21(44-22)10-23(38)34-17/h1-2,5-6,16-17,19-22,24-25,39-40H,3-4,7-14H2,(H,33,41)(H,34,38)/t17-,19-,20-,21-,22+,24-,25+/m0/s1
InChIKeyVPLAVOPFAOJSTK-NAKVCLRQSA-N
MW639.63 g/mol
LogP-0.90
Rot. Bonds4

About (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 99693796) has the molecular formula C29H36F3N5O8 and a molecular weight of 639.63 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID99693796
Molecular FormulaC29H36F3N5O8
Molecular Weight639.63 g/mol
Exact Mass639.25
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C29H36F3N5O8/c30-29(31,32)45-18-5-1-15(2-6-18)12-36-13-17-9-19(36)28(43)35-7-8-37(27(42)16-3-4-16)20(14-35)26(41)33-11-22-25(40)24(39)21(44-22)10-23(38)34-17/h1-2,5-6,16-17,19-22,24-25,39-40H,3-4,7-14H2,(H,33,41)(H,34,38)/t17-,19-,20-,21-,22+,24-,25+/m0/s1
InChIKeyVPLAVOPFAOJSTK-NAKVCLRQSA-N
XLogP-0.90
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.63
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]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-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869124
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 99693796) is (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is VPLAVOPFAOJSTK-NAKVCLRQSA-N. The full InChI is InChI=1S/C29H36F3N5O8/c30-29(31,32)45-18-5-1-15(2-6-18)12-36-13-17-9-19(36)28(43)35-7-8-37(27(42)16-3-4-16)20(14-35)26(41)33-11-22-25(40)24(39)21(44-22)10-23(38)34-17/h1-2,5-6,16-17,19-22,24-25,39-40H,3-4,7-14H2,(H,33,41)(H,34,38)/t17-,19-,20-,21-,22+,24-,25+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]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 639.63 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[4-(trifluoromethoxy)phenyl]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 99693796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).