actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol

C25H38AcO4 — CID 18729279

IUPACactinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol
SMILESCCC1(C2(C)OCCO2)CC=C2C3CC=C4CC(O)CCC4(C)C3CC(O)C21C.[Ac]
InChIInChI=1S/C25H38O4.Ac/c1-5-25(24(4)28-12-13-29-24)11-9-19-18-7-6-16-14-17(26)8-10-22(16,2)20(18)15-21(27)23(19,25)3;/h6,9,17-18,20-21,26-27H,5,7-8,10-15H2,1-4H3;
InChIKeyXGOWIPFMBCWAEK-UHFFFAOYSA-N
MW629.58 g/mol
LogP4.36
Rot. Bonds2

About actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol

actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol (PubChem CID 18729279) has the molecular formula C25H38AcO4 and a molecular weight of 629.58 g/mol. Its IUPAC name is actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol.

Molecular Properties

Compound Nameactinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol
PubChem CID18729279
Molecular FormulaC25H38AcO4
Molecular Weight629.58 g/mol
Exact Mass629.30
IUPAC Nameactinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol
SMILESCCC1(C2(C)OCCO2)CC=C2C3CC=C4CC(O)CCC4(C)C3CC(O)C21C.[Ac]
InChIInChI=1S/C25H38O4.Ac/c1-5-25(24(4)28-12-13-29-24)11-9-19-18-7-6-16-14-17(26)8-10-22(16,2)20(18)15-21(27)23(19,25)3;/h6,9,17-18,20-21,26-27H,5,7-8,10-15H2,1-4H3;
InChIKeyXGOWIPFMBCWAEK-UHFFFAOYSA-N
XLogP4.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol with MolForge

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Related Compounds

1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 15666881
(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 169439786
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405377
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425924
7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol
CID 123721170
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
2-[(8R,9S,10R,13S,17R)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-12-yl]acetic acid
CID 70253547

Frequently Asked Questions

What is the IUPAC name of actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol?
The IUPAC name of actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol (CID 18729279) is actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol.
What is the SMILES notation for actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol?
The canonical SMILES for actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol is CCC1(C2(C)OCCO2)CC=C2C3CC=C4CC(O)CCC4(C)C3CC(O)C21C.[Ac].
What is the InChIKey of actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol?
The InChIKey is XGOWIPFMBCWAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4.Ac/c1-5-25(24(4)28-12-13-29-24)11-9-19-18-7-6-16-14-17(26)8-10-22(16,2)20(18)15-21(27)23(19,25)3;/h6,9,17-18,20-21,26-27H,5,7-8,10-15H2,1-4H3;.
What are the key properties of actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol?
actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol has a molecular weight of 629.58 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol is sourced from PubChem (CID 18729279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).