(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

C27H36FN5O7 — CID 98869197

IUPAC(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
SMILESCCCN1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)c3ccc(F)cc3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H36FN5O7/c1-2-7-31-13-17-10-18(31)27(39)32-8-9-33(26(38)15-3-5-16(28)6-4-15)19(14-32)25(37)29-12-21-24(36)23(35)20(40-21)11-22(34)30-17/h3-6,17-21,23-24,35-36H,2,7-14H2,1H3,(H,29,37)(H,30,34)/t17-,18-,19-,20-,21+,23-,24+/m0/s1
InChIKeyVRFNZXSXMYGGGG-KDTKDTIDSA-N
MW561.61 g/mol
LogP-1.54
Rot. Bonds3

About (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

(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 (PubChem CID 98869197) has the molecular formula C27H36FN5O7 and a molecular weight of 561.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98869197
Molecular FormulaC27H36FN5O7
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Name(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
SMILESCCCN1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)c3ccc(F)cc3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H36FN5O7/c1-2-7-31-13-17-10-18(31)27(39)32-8-9-33(26(38)15-3-5-16(28)6-4-15)19(14-32)25(37)29-12-21-24(36)23(35)20(40-21)11-22(34)30-17/h3-6,17-21,23-24,35-36H,2,7-14H2,1H3,(H,29,37)(H,30,34)/t17-,18-,19-,20-,21+,23-,24+/m0/s1
InChIKeyVRFNZXSXMYGGGG-KDTKDTIDSA-N
XLogP-1.54
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
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(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)c3ccc(F)cc3)[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-(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?
The InChIKey is VRFNZXSXMYGGGG-KDTKDTIDSA-N. The full InChI is InChI=1S/C27H36FN5O7/c1-2-7-31-13-17-10-18(31)27(39)32-8-9-33(26(38)15-3-5-16(28)6-4-15)19(14-32)25(37)29-12-21-24(36)23(35)20(40-21)11-22(34)30-17/h3-6,17-21,23-24,35-36H,2,7-14H2,1H3,(H,29,37)(H,30,34)/t17-,18-,19-,20-,21+,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.61 g/mol, XLogP of -1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98869197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).