CID 135033470

C23H31IO5 — CID 135033470

IUPAC—
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC5(CC[C@@]43CI)OCCO5)[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H31IO5/c1-20-13-18(25)19-16(17(20)4-5-23(20)28-10-11-29-23)3-2-15-12-22(26-8-9-27-22)7-6-21(15,19)14-24/h12,16-17,19H,2-11,13-14H2,1H3/t16-,17-,19+,20-,21+/m0/s1
InChIKeyBIJDXJPOYLDUDZ-FFZBTMFNSA-N
MW514.40 g/mol
LogP4.03
Rot. Bonds1

About CID 135033470

CID 135033470 (PubChem CID 135033470) has the molecular formula C23H31IO5 and a molecular weight of 514.40 g/mol.

Molecular Properties

Compound NameCID 135033470
PubChem CID135033470
Molecular FormulaC23H31IO5
Molecular Weight514.40 g/mol
Exact Mass514.12
IUPAC Name—
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC5(CC[C@@]43CI)OCCO5)[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H31IO5/c1-20-13-18(25)19-16(17(20)4-5-23(20)28-10-11-29-23)3-2-15-12-22(26-8-9-27-22)7-6-21(15,19)14-24/h12,16-17,19H,2-11,13-14H2,1H3/t16-,17-,19+,20-,21+/m0/s1
InChIKeyBIJDXJPOYLDUDZ-FFZBTMFNSA-N
XLogP4.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate
CID 174217376
CID 125035711
CID 125035711
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
CID 158203230
CID 158203230
(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
CID 22847993
CID 22847993
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(8S,9R,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 124837104
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 99565038

Frequently Asked Questions

What is the IUPAC name of CID 135033470?
The IUPAC name of CID 135033470 (CID 135033470) is not available.
What is the SMILES notation for CID 135033470?
The canonical SMILES for CID 135033470 is C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC5(CC[C@@]43CI)OCCO5)[C@@H]1CCC21OCCO1.
What is the InChIKey of CID 135033470?
The InChIKey is BIJDXJPOYLDUDZ-FFZBTMFNSA-N. The full InChI is InChI=1S/C23H31IO5/c1-20-13-18(25)19-16(17(20)4-5-23(20)28-10-11-29-23)3-2-15-12-22(26-8-9-27-22)7-6-21(15,19)14-24/h12,16-17,19H,2-11,13-14H2,1H3/t16-,17-,19+,20-,21+/m0/s1.
What are the key properties of CID 135033470?
CID 135033470 has a molecular weight of 514.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135033470 is sourced from PubChem (CID 135033470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).