(3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol

C21H26O3 — CID 58129886

IUPAC(3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12C=C[C@H](O)CC1=CC=C1C2CC[C@@]2(C)C1C=CC21OCCO1
InChIInChI=1S/C21H26O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3-5,7-8,10,15,17-18,22H,6,9,11-13H2,1-2H3/t15-,17?,18?,19-,20-/m0/s1
InChIKeyWHSDJQGZDPSNBU-SSXGPBTGSA-N
MW326.44 g/mol
LogP3.53
Rot. Bonds

About (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol

(3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol (PubChem CID 58129886) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

Compound Name(3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol
PubChem CID58129886
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12C=C[C@H](O)CC1=CC=C1C2CC[C@@]2(C)C1C=CC21OCCO1
InChIInChI=1S/C21H26O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3-5,7-8,10,15,17-18,22H,6,9,11-13H2,1-2H3/t15-,17?,18?,19-,20-/m0/s1
InChIKeyWHSDJQGZDPSNBU-SSXGPBTGSA-N
XLogP3.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol with MolForge

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Related Compounds

(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708884
(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708474
(3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 143227846
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 66708951
(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708837
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(1'S,2'R,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-ol
CID 22216407
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708912
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
CID 160531364

Frequently Asked Questions

What is the IUPAC name of (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol?
The IUPAC name of (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol (CID 58129886) is (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol.
What is the SMILES notation for (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol?
The canonical SMILES for (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol is C[C@]12C=C[C@H](O)CC1=CC=C1C2CC[C@@]2(C)C1C=CC21OCCO1.
What is the InChIKey of (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol?
The InChIKey is WHSDJQGZDPSNBU-SSXGPBTGSA-N. The full InChI is InChI=1S/C21H26O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3-5,7-8,10,15,17-18,22H,6,9,11-13H2,1-2H3/t15-,17?,18?,19-,20-/m0/s1.
What are the key properties of (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol?
(3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 326.44 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,9,11,12,14-hexahydrocyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 58129886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).