CID 169177734

C26H35BFNO5 — CID 169177734

IUPAC—
SMILES[B]C1C(O)C(F)C(O)C(O)C1NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C26H35BFNO5/c1-14(9-10-17-16(3)18(30)11-12-26(17,4)5)7-6-8-15(2)13-19(31)29-22-20(27)23(32)21(28)24(33)25(22)34/h6-10,13,20-25,32-34H,11-12H2,1-5H3,(H,29,31)/b8-6+,10-9+,14-7+,15-13+
InChIKeyAHNGQGFCSZZBAV-FRCNGJHJSA-N
MW471.38 g/mol
LogP2.57
Rot. Bonds6

About CID 169177734

CID 169177734 (PubChem CID 169177734) has the molecular formula C26H35BFNO5 and a molecular weight of 471.38 g/mol.

Molecular Properties

Compound NameCID 169177734
PubChem CID169177734
Molecular FormulaC26H35BFNO5
Molecular Weight471.38 g/mol
Exact Mass471.26
IUPAC Name—
SMILES[B]C1C(O)C(F)C(O)C(O)C1NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C26H35BFNO5/c1-14(9-10-17-16(3)18(30)11-12-26(17,4)5)7-6-8-15(2)13-19(31)29-22-20(27)23(32)21(28)24(33)25(22)34/h6-10,13,20-25,32-34H,11-12H2,1-5H3,(H,29,31)/b8-6+,10-9+,14-7+,15-13+
InChIKeyAHNGQGFCSZZBAV-FRCNGJHJSA-N
XLogP2.57
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 5281227
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)undeca-2,4,6,8,10-pentaenoic acid
CID 100976828
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
(6R)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 121489474
2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
CID 143285180
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036396
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036395
2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310519
CID 169177735
CID 169177735
CID 169177749
CID 169177749

Frequently Asked Questions

What is the IUPAC name of CID 169177734?
The IUPAC name of CID 169177734 (CID 169177734) is not available.
What is the SMILES notation for CID 169177734?
The canonical SMILES for CID 169177734 is [B]C1C(O)C(F)C(O)C(O)C1NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of CID 169177734?
The InChIKey is AHNGQGFCSZZBAV-FRCNGJHJSA-N. The full InChI is InChI=1S/C26H35BFNO5/c1-14(9-10-17-16(3)18(30)11-12-26(17,4)5)7-6-8-15(2)13-19(31)29-22-20(27)23(32)21(28)24(33)25(22)34/h6-10,13,20-25,32-34H,11-12H2,1-5H3,(H,29,31)/b8-6+,10-9+,14-7+,15-13+.
What are the key properties of CID 169177734?
CID 169177734 has a molecular weight of 471.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169177734 is sourced from PubChem (CID 169177734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).