(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol

C22H32O3 — CID 121337623

IUPAC(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol
SMILESCC1=CC2=CCC3C(C(O)C[C@@]4(C)C3CCC43OCCO3)[C@@]2(C)CC1
InChIInChI=1S/C22H32O3/c1-14-6-8-20(2)15(12-14)4-5-16-17-7-9-22(24-10-11-25-22)21(17,3)13-18(23)19(16)20/h4,12,16-19,23H,5-11,13H2,1-3H3/t16?,17?,18?,19?,20-,21-/m0/s1
InChIKeyJFOHPDAHOKTWNU-AYSFWYFTSA-N
MW344.50 g/mol
LogP4.22
Rot. Bonds

About (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol

(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol (PubChem CID 121337623) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol.

Molecular Properties

Compound Name(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol
PubChem CID121337623
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol
SMILESCC1=CC2=CCC3C(C(O)C[C@@]4(C)C3CCC43OCCO3)[C@@]2(C)CC1
InChIInChI=1S/C22H32O3/c1-14-6-8-20(2)15(12-14)4-5-16-17-7-9-22(24-10-11-25-22)21(17,3)13-18(23)19(16)20/h4,12,16-19,23H,5-11,13H2,1-3H3/t16?,17?,18?,19?,20-,21-/m0/s1
InChIKeyJFOHPDAHOKTWNU-AYSFWYFTSA-N
XLogP4.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
CID 118406735
CID 118406735
(8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 67894741
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 54042297
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973
(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381

Frequently Asked Questions

What is the IUPAC name of (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol?
The IUPAC name of (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol (CID 121337623) is (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol.
What is the SMILES notation for (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol?
The canonical SMILES for (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol is CC1=CC2=CCC3C(C(O)C[C@@]4(C)C3CCC43OCCO3)[C@@]2(C)CC1.
What is the InChIKey of (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol?
The InChIKey is JFOHPDAHOKTWNU-AYSFWYFTSA-N. The full InChI is InChI=1S/C22H32O3/c1-14-6-8-20(2)15(12-14)4-5-16-17-7-9-22(24-10-11-25-22)21(17,3)13-18(23)19(16)20/h4,12,16-19,23H,5-11,13H2,1-3H3/t16?,17?,18?,19?,20-,21-/m0/s1.
What are the key properties of (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol?
(10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol has a molecular weight of 344.50 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,13S)-3,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-ol is sourced from PubChem (CID 121337623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).