13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

C21H30O3 — CID 77389582

IUPAC13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESCC1(O)CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC21C
InChIInChI=1S/C21H30O3/c1-19-8-5-16-15-6-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(19)7-9-20(19,2)22/h5,17-18,22H,3-4,6-13H2,1-2H3
InChIKeyJXXKWVNFMJJQTP-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.12
Rot. Bonds

About 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (PubChem CID 77389582) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.

Molecular Properties

Compound Name13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
PubChem CID77389582
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESCC1(O)CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC21C
InChIInChI=1S/C21H30O3/c1-19-8-5-16-15-6-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(19)7-9-20(19,2)22/h5,17-18,22H,3-4,6-13H2,1-2H3
InChIKeyJXXKWVNFMJJQTP-UHFFFAOYSA-N
XLogP4.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The IUPAC name of 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (CID 77389582) is 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.
What is the SMILES notation for 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The canonical SMILES for 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is CC1(O)CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC21C.
What is the InChIKey of 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The InChIKey is JXXKWVNFMJJQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-19-8-5-16-15-6-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(19)7-9-20(19,2)22/h5,17-18,22H,3-4,6-13H2,1-2H3.
What are the key properties of 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol has a molecular weight of 330.47 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is sourced from PubChem (CID 77389582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).