(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one

C22H32O3 — CID 122680946

IUPAC(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
SMILESCC1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1
InChIInChI=1S/C22H32O3/c1-14-4-7-20(2)15(12-14)13-18(23)19-16(20)5-8-21(3)17(19)6-9-22(21)24-10-11-25-22/h13-14,16-17,19H,4-12H2,1-3H3/t14?,16-,17-,19+,20-,21-/m0/s1
InChIKeyMXBWRUFTBJKZGQ-SSIWHPENSA-N
MW344.50 g/mol
LogP4.51
Rot. Bonds

About (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one

(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one (PubChem CID 122680946) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
PubChem CID122680946
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
SMILESCC1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1
InChIInChI=1S/C22H32O3/c1-14-4-7-20(2)15(12-14)13-18(23)19-16(20)5-8-21(3)17(19)6-9-22(21)24-10-11-25-22/h13-14,16-17,19H,4-12H2,1-3H3/t14?,16-,17-,19+,20-,21-/m0/s1
InChIKeyMXBWRUFTBJKZGQ-SSIWHPENSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one with MolForge

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Related Compounds

CID 10178370
CID 10178370
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,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 87650456
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5',7-dioxospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-carbaldehyde
CID 122683360
(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
(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
(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 118442863
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one (CID 122680946) is (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one is CC1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
The InChIKey is MXBWRUFTBJKZGQ-SSIWHPENSA-N. The full InChI is InChI=1S/C22H32O3/c1-14-4-7-20(2)15(12-14)13-18(23)19-16(20)5-8-21(3)17(19)6-9-22(21)24-10-11-25-22/h13-14,16-17,19H,4-12H2,1-3H3/t14?,16-,17-,19+,20-,21-/m0/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one has a molecular weight of 344.50 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one is sourced from PubChem (CID 122680946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).