(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C22H32O2 — CID 174178214

IUPAC(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCC1(C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C22H32O2/c1-20(2)9-8-19-18-5-4-15-14-22(23-12-13-24-22)11-7-16(15)17(18)6-10-21(19,20)3/h6,18-19H,4-5,7-14H2,1-3H3/t18-,19+,21+/m1/s1
InChIKeyMKVXNTWXJNZTJU-DYXWJJEUSA-N
MW328.50 g/mol
LogP5.39
Rot. Bonds

About (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 174178214) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID174178214
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCC1(C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C22H32O2/c1-20(2)9-8-19-18-5-4-15-14-22(23-12-13-24-22)11-7-16(15)17(18)6-10-21(19,20)3/h6,18-19H,4-5,7-14H2,1-3H3/t18-,19+,21+/m1/s1
InChIKeyMKVXNTWXJNZTJU-DYXWJJEUSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] with MolForge

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Related Compounds

13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582
(8S,13S,14S,17S)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 18397127
1-[(13S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 71011535
(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178222
(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 6546062
(4'aS,4'bS,12'aS)-1'-(methoxymethyl)-12'a-methylspiro[1,3-dioxolane-2,8'-3,4,4a,4b,5,6,7,9,10,12-decahydro-2H-chrysene]-1'-ol
CID 68819273
(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 163619970
(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 134267756
(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]
CID 67832544
methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
CID 88927889
(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 70424295
(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 70400581

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 174178214) is (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is CC1(C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is MKVXNTWXJNZTJU-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H32O2/c1-20(2)9-8-19-18-5-4-15-14-22(23-12-13-24-22)11-7-16(15)17(18)6-10-21(19,20)3/h6,18-19H,4-5,7-14H2,1-3H3/t18-,19+,21+/m1/s1.
What are the key properties of (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 328.50 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 174178214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).