CID 90835718

C26H34FNO8 — CID 90835718

IUPAC—
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C26H34FNO8/c1-15-8-19-18-5-4-16-9-17(28-36-11-21(30)31)6-7-22(16,2)25(18,27)20(29)10-23(19,3)26(15)24(34-14-35-26)12-32-13-33-24/h6-7,9,15,18-20,29H,4-5,8,10-14H2,1-3H3,(H,30,31)/t15-,18-,19-,20-,22-,23-,24?,25-,26+/m0/s1
InChIKeyKLWJCSHNCPHZDX-MRERGNGESA-N
MW507.56 g/mol
LogP2.93
Rot. Bonds3

About CID 90835718

CID 90835718 (PubChem CID 90835718) has the molecular formula C26H34FNO8 and a molecular weight of 507.56 g/mol.

Molecular Properties

Compound NameCID 90835718
PubChem CID90835718
Molecular FormulaC26H34FNO8
Molecular Weight507.56 g/mol
Exact Mass507.23
IUPAC Name—
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C26H34FNO8/c1-15-8-19-18-5-4-16-9-17(28-36-11-21(30)31)6-7-22(16,2)25(18,27)20(29)10-23(19,3)26(15)24(34-14-35-26)12-32-13-33-24/h6-7,9,15,18-20,29H,4-5,8,10-14H2,1-3H3,(H,30,31)/t15-,18-,19-,20-,22-,23-,24?,25-,26+/m0/s1
InChIKeyKLWJCSHNCPHZDX-MRERGNGESA-N
XLogP2.93
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
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[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(9R,10S,13S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of CID 90835718?
The IUPAC name of CID 90835718 (CID 90835718) is not available.
What is the SMILES notation for CID 90835718?
The canonical SMILES for CID 90835718 is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 90835718?
The InChIKey is KLWJCSHNCPHZDX-MRERGNGESA-N. The full InChI is InChI=1S/C26H34FNO8/c1-15-8-19-18-5-4-16-9-17(28-36-11-21(30)31)6-7-22(16,2)25(18,27)20(29)10-23(19,3)26(15)24(34-14-35-26)12-32-13-33-24/h6-7,9,15,18-20,29H,4-5,8,10-14H2,1-3H3,(H,30,31)/t15-,18-,19-,20-,22-,23-,24?,25-,26+/m0/s1.
What are the key properties of CID 90835718?
CID 90835718 has a molecular weight of 507.56 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90835718 is sourced from PubChem (CID 90835718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).