(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

C21H32O3 — CID 146888028

IUPAC(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
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H32O3/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/h3,15-18,22H,4-13H2,1-2H3/t15-,16+,17?,18-,19-,20-/m0/s1
InChIKeySXXRMGBMPQWUTB-GUZBNGIKSA-N
MW332.48 g/mol
LogP4.05
Rot. Bonds

About (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

(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 (PubChem CID 146888028) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146888028
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(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
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H32O3/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/h3,15-18,22H,4-13H2,1-2H3/t15-,16+,17?,18-,19-,20-/m0/s1
InChIKeySXXRMGBMPQWUTB-GUZBNGIKSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-5',5',10,13-tetramethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-3-ol
CID 130227123
actinium;(10R,13S)-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;(10'R,13'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 157490658
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(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-ethynyl-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 165367672
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
CID 168990521
CID 168990521
(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
1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (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?
The InChIKey is SXXRMGBMPQWUTB-GUZBNGIKSA-N. The full InChI is InChI=1S/C21H32O3/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/h3,15-18,22H,4-13H2,1-2H3/t15-,16+,17?,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.48 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146888028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).