CID 118406735

C23H34O6 — CID 118406735

IUPAC—
SMILESC[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H34O6/c1-19-5-6-21(25-7-8-26-21)13-22(19)17(29-22)11-14-15-3-4-23(27-9-10-28-23)20(15,2)12-16(24)18(14)19/h14-18,24H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,22+/m0/s1
InChIKeyIUZFBWQJBZJULT-WTZAGZMZSA-N
MW406.52 g/mol
LogP2.62
Rot. Bonds

About CID 118406735

CID 118406735 (PubChem CID 118406735) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol.

Molecular Properties

Compound NameCID 118406735
PubChem CID118406735
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name—
SMILESC[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H34O6/c1-19-5-6-21(25-7-8-26-21)13-22(19)17(29-22)11-14-15-3-4-23(27-9-10-28-23)20(15,2)12-16(24)18(14)19/h14-18,24H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,22+/m0/s1
InChIKeyIUZFBWQJBZJULT-WTZAGZMZSA-N
XLogP2.62
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol
CID 121337623
CID 10025152
CID 10025152
CID 138655416
CID 138655416
CID 69010883
CID 69010883
CID 134237730
CID 134237730
(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205
methyl (2Z)-2-[(1'S,2'R,7'R,9'S,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ylidene]acetate
CID 134990529
(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 91023473
CID 69133323
CID 69133323
(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
CID 121369488
2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate
CID 154323140
CID 87709625
CID 87709625

Frequently Asked Questions

What is the IUPAC name of CID 118406735?
The IUPAC name of CID 118406735 (CID 118406735) is not available.
What is the SMILES notation for CID 118406735?
The canonical SMILES for CID 118406735 is C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC21OCCO1.
What is the InChIKey of CID 118406735?
The InChIKey is IUZFBWQJBZJULT-WTZAGZMZSA-N. The full InChI is InChI=1S/C23H34O6/c1-19-5-6-21(25-7-8-26-21)13-22(19)17(29-22)11-14-15-3-4-23(27-9-10-28-23)20(15,2)12-16(24)18(14)19/h14-18,24H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,22+/m0/s1.
What are the key properties of CID 118406735?
CID 118406735 has a molecular weight of 406.52 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118406735 is sourced from PubChem (CID 118406735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).