CID 70928686

C25H34FNO6 — CID 70928686

IUPAC—
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=C/ON)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C25H34FNO6/c1-15-8-19-18-5-4-17-9-16(11-33-27)6-7-21(17,2)24(18,26)20(28)10-22(19,3)25(15)23(31-14-32-25)12-29-13-30-23/h6-7,9,11,15,18-20,28H,4-5,8,10,12-14,27H2,1-3H3/b16-11+/t15-,18+,19+,20+,21+,22+,23?,24+,25-/m1/s1
InChIKeyXIHOUYFDVCTOER-ZMPHWHMVSA-N
MW463.55 g/mol
LogP3.25
Rot. Bonds1

About CID 70928686

CID 70928686 (PubChem CID 70928686) has the molecular formula C25H34FNO6 and a molecular weight of 463.55 g/mol.

Molecular Properties

Compound NameCID 70928686
PubChem CID70928686
Molecular FormulaC25H34FNO6
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name—
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=C/ON)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C25H34FNO6/c1-15-8-19-18-5-4-17-9-16(11-33-27)6-7-21(17,2)24(18,26)20(28)10-22(19,3)25(15)23(31-14-32-25)12-29-13-30-23/h6-7,9,11,15,18-20,28H,4-5,8,10,12-14,27H2,1-3H3/b16-11+/t15-,18+,19+,20+,21+,22+,23?,24+,25-/m1/s1
InChIKeyXIHOUYFDVCTOER-ZMPHWHMVSA-N
XLogP3.25
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 172981636
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxypropanoyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70438420
[(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
CID 146159776
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 13338187
(14R,16S)-9-fluoro-11-hydroxy-10,13,16-trimethylspiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,4'-dioxetane]-3,3'-dione
CID 121448694
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 12962441

Frequently Asked Questions

What is the IUPAC name of CID 70928686?
The IUPAC name of CID 70928686 (CID 70928686) is not available.
What is the SMILES notation for CID 70928686?
The canonical SMILES for CID 70928686 is C[C@@H]1C[C@H]2[C@@H]3CCC4=C/C(=C/ON)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 70928686?
The InChIKey is XIHOUYFDVCTOER-ZMPHWHMVSA-N. The full InChI is InChI=1S/C25H34FNO6/c1-15-8-19-18-5-4-17-9-16(11-33-27)6-7-21(17,2)24(18,26)20(28)10-22(19,3)25(15)23(31-14-32-25)12-29-13-30-23/h6-7,9,11,15,18-20,28H,4-5,8,10,12-14,27H2,1-3H3/b16-11+/t15-,18+,19+,20+,21+,22+,23?,24+,25-/m1/s1.
What are the key properties of CID 70928686?
CID 70928686 has a molecular weight of 463.55 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70928686 is sourced from PubChem (CID 70928686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).