(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C20H26O5 — CID 58952614

IUPAC(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@@]12C(=O)CCC1C1CCC3=CC4(CCC3=C1C(O)C2O)OCCO4
InChIInChI=1S/C20H26O5/c1-19-14(4-5-15(19)21)13-3-2-11-10-20(24-8-9-25-20)7-6-12(11)16(13)17(22)18(19)23/h10,13-14,17-18,22-23H,2-9H2,1H3/t13?,14?,17?,18?,19-/m0/s1
InChIKeyVACZYFGWUFUEAQ-ZOHRLJIISA-N
MW346.42 g/mol
LogP1.88
Rot. Bonds

About (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 58952614) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID58952614
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@@]12C(=O)CCC1C1CCC3=CC4(CCC3=C1C(O)C2O)OCCO4
InChIInChI=1S/C20H26O5/c1-19-14(4-5-15(19)21)13-3-2-11-10-20(24-8-9-25-20)7-6-12(11)16(13)17(22)18(19)23/h10,13-14,17-18,22-23H,2-9H2,1H3/t13?,14?,17?,18?,19-/m0/s1
InChIKeyVACZYFGWUFUEAQ-ZOHRLJIISA-N
XLogP1.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 58952614) is (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@@]12C(=O)CCC1C1CCC3=CC4(CCC3=C1C(O)C2O)OCCO4.
What is the InChIKey of (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is VACZYFGWUFUEAQ-ZOHRLJIISA-N. The full InChI is InChI=1S/C20H26O5/c1-19-14(4-5-15(19)21)13-3-2-11-10-20(24-8-9-25-20)7-6-12(11)16(13)17(22)18(19)23/h10,13-14,17-18,22-23H,2-9H2,1H3/t13?,14?,17?,18?,19-/m0/s1.
What are the key properties of (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 346.42 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 58952614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).