(17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate

C25H38O5 — CID 11839827

IUPAC(17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CC2(OCCO2)C2(C)C(C(C)=O)CCC32)C1
InChIInChI=1S/C25H38O5/c1-15(26)20-7-8-21-19-6-5-17-13-18(30-16(2)27)9-10-23(17,3)22(19)14-25(24(20,21)4)28-11-12-29-25/h17-22H,5-14H2,1-4H3
InChIKeyRKOCTONRGZARTP-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.52
Rot. Bonds2

About (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate

(17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate (PubChem CID 11839827) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate.

Molecular Properties

Compound Name(17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate
PubChem CID11839827
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CC2(OCCO2)C2(C)C(C(C)=O)CCC32)C1
InChIInChI=1S/C25H38O5/c1-15(26)20-7-8-21-19-6-5-17-13-18(30-16(2)27)9-10-23(17,3)22(19)14-25(24(20,21)4)28-11-12-29-25/h17-22H,5-14H2,1-4H3
InChIKeyRKOCTONRGZARTP-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate?
The IUPAC name of (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate (CID 11839827) is (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate.
What is the SMILES notation for (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate?
The canonical SMILES for (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3C2CC2(OCCO2)C2(C)C(C(C)=O)CCC32)C1.
What is the InChIKey of (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate?
The InChIKey is RKOCTONRGZARTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-15(26)20-7-8-21-19-6-5-17-13-18(30-16(2)27)9-10-23(17,3)22(19)14-25(24(20,21)4)28-11-12-29-25/h17-22H,5-14H2,1-4H3.
What are the key properties of (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate?
(17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate has a molecular weight of 418.57 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,2'-1,3-dioxolane]-3-yl) acetate is sourced from PubChem (CID 11839827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).