[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate

C25H34O5 — CID 11144144

IUPAC[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
SMILESCCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C25H34O5/c1-4-22(27)25(30-16(2)26)12-9-21-20-6-5-17-15-24(28-13-14-29-24)11-8-18(17)19(20)7-10-23(21,25)3/h7,20-21H,4-6,8-15H2,1-3H3/t20-,21+,23+,25+/m1/s1
InChIKeyRIORHOMMERUBHE-RLOMUNTMSA-N
MW414.54 g/mol
LogP4.65
Rot. Bonds3

About [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate

[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate (PubChem CID 11144144) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate.

Molecular Properties

Compound Name[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
PubChem CID11144144
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
SMILESCCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C25H34O5/c1-4-22(27)25(30-16(2)26)12-9-21-20-6-5-17-15-24(28-13-14-29-24)11-8-18(17)19(20)7-10-23(21,25)3/h7,20-21H,4-6,8-15H2,1-3H3/t20-,21+,23+,25+/m1/s1
InChIKeyRIORHOMMERUBHE-RLOMUNTMSA-N
XLogP4.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate?
The IUPAC name of [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate (CID 11144144) is [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate.
What is the SMILES notation for [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate?
The canonical SMILES for [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate is CCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate?
The InChIKey is RIORHOMMERUBHE-RLOMUNTMSA-N. The full InChI is InChI=1S/C25H34O5/c1-4-22(27)25(30-16(2)26)12-9-21-20-6-5-17-15-24(28-13-14-29-24)11-8-18(17)19(20)7-10-23(21,25)3/h7,20-21H,4-6,8-15H2,1-3H3/t20-,21+,23+,25+/m1/s1.
What are the key properties of [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate?
[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate has a molecular weight of 414.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate is sourced from PubChem (CID 11144144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).