(3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione

C29H45F3N2O7 — CID 152910760

IUPAC(3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESCCC(CO)O/C=C(N)/C=C(\C)[C@@H]1C/C=C(/C(F)(F)F)CC2NC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H45F3N2O7/c1-7-20(13-35)40-14-19(33)10-15(2)22-9-8-18(29(30,31)32)11-21-25(34-21)16(3)26(38)17(4)27(39)28(5,6)23(36)12-24(37)41-22/h8,10,14,16-17,20-23,25-26,34-36,38H,7,9,11-13,33H2,1-6H3/b15-10+,18-8+,19-14-/t16-,17+,20?,21?,22-,23-,25?,26-/m0/s1
InChIKeyUHDWAZJCQAPVSU-FLFZCLQKSA-N
MW590.68 g/mol
LogP3.03
Rot. Bonds6

About (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione

(3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 152910760) has the molecular formula C29H45F3N2O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

Molecular Properties

Compound Name(3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
PubChem CID152910760
Molecular FormulaC29H45F3N2O7
Molecular Weight590.68 g/mol
Exact Mass590.32
IUPAC Name(3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESCCC(CO)O/C=C(N)/C=C(\C)[C@@H]1C/C=C(/C(F)(F)F)CC2NC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H45F3N2O7/c1-7-20(13-35)40-14-19(33)10-15(2)22-9-8-18(29(30,31)32)11-21-25(34-21)16(3)26(38)17(4)27(39)28(5,6)23(36)12-24(37)41-22/h8,10,14,16-17,20-23,25-26,34-36,38H,7,9,11-13,33H2,1-6H3/b15-10+,18-8+,19-14-/t16-,17+,20?,21?,22-,23-,25?,26-/m0/s1
InChIKeyUHDWAZJCQAPVSU-FLFZCLQKSA-N
XLogP3.03
TPSA161.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The IUPAC name of (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 152910760) is (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione.
What is the SMILES notation for (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The canonical SMILES for (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is CCC(CO)O/C=C(N)/C=C(\C)[C@@H]1C/C=C(/C(F)(F)F)CC2NC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The InChIKey is UHDWAZJCQAPVSU-FLFZCLQKSA-N. The full InChI is InChI=1S/C29H45F3N2O7/c1-7-20(13-35)40-14-19(33)10-15(2)22-9-8-18(29(30,31)32)11-21-25(34-21)16(3)26(38)17(4)27(39)28(5,6)23(36)12-24(37)41-22/h8,10,14,16-17,20-23,25-26,34-36,38H,7,9,11-13,33H2,1-6H3/b15-10+,18-8+,19-14-/t16-,17+,20?,21?,22-,23-,25?,26-/m0/s1.
What are the key properties of (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
(3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 590.68 g/mol, XLogP of 3.03, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-(1-hydroxybutan-2-yloxy)penta-2,4-dien-2-yl]-10,14-dihydroxy-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 152910760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).