[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate

C31H50O4 — CID 99577212

IUPAC[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate
SMILESCC(=O)O[C@H]1C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C31H50O4/c1-20(2)8-7-9-21(3)24-12-13-25-23-10-11-27-28(35-22(4)32)31(33-18-19-34-31)17-16-30(27,6)26(23)14-15-29(24,25)5/h11,20-21,23-26,28H,7-10,12-19H2,1-6H3/t21-,23+,24-,25+,26+,28+,29-,30-/m1/s1
InChIKeyGFUNUEKYZAURLO-GDJIJYMWSA-N
MW486.74 g/mol
LogP7.31
Rot. Bonds6

About [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate

[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate (PubChem CID 99577212) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate.

Molecular Properties

Compound Name[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate
PubChem CID99577212
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate
SMILESCC(=O)O[C@H]1C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C31H50O4/c1-20(2)8-7-9-21(3)24-12-13-25-23-10-11-27-28(35-22(4)32)31(33-18-19-34-31)17-16-30(27,6)26(23)14-15-29(24,25)5/h11,20-21,23-26,28H,7-10,12-19H2,1-6H3/t21-,23+,24-,25+,26+,28+,29-,30-/m1/s1
InChIKeyGFUNUEKYZAURLO-GDJIJYMWSA-N
XLogP7.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate?
The IUPAC name of [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate (CID 99577212) is [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate.
What is the SMILES notation for [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate?
The canonical SMILES for [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate is CC(=O)O[C@H]1C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate?
The InChIKey is GFUNUEKYZAURLO-GDJIJYMWSA-N. The full InChI is InChI=1S/C31H50O4/c1-20(2)8-7-9-21(3)24-12-13-25-23-10-11-27-28(35-22(4)32)31(33-18-19-34-31)17-16-30(27,6)26(23)14-15-29(24,25)5/h11,20-21,23-26,28H,7-10,12-19H2,1-6H3/t21-,23+,24-,25+,26+,28+,29-,30-/m1/s1.
What are the key properties of [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate?
[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate has a molecular weight of 486.74 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate is sourced from PubChem (CID 99577212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).