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

C21H28O3 — CID 15158994

IUPAC(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C21H28O3/c1-2-20-9-7-16-15-8-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(20)5-6-19(20)22/h7,17-18H,2-6,8-13H2,1H3/t17-,18+,20+/m1/s1
InChIKeyKIFSAYXGMMOFKZ-HBFSDRIKSA-N
MW328.45 g/mol
LogP4.33
Rot. Bonds1

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

(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 15158994) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID15158994
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C21H28O3/c1-2-20-9-7-16-15-8-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(20)5-6-19(20)22/h7,17-18H,2-6,8-13H2,1H3/t17-,18+,20+/m1/s1
InChIKeyKIFSAYXGMMOFKZ-HBFSDRIKSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

10,13-Dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one
CID 567207
Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
CID 7076399
Estra-5(10),9(11)-dien-3-one, 17-methyl-17-(1-oxopropyl)-, cyclic 3-(1,2-ethanediyl acetal), (17beta)-
CID 11079185
19-Norpregna-5(10),9(11)-diene-3,20-dione, 17-(acetyloxy)-, cyclic 3-(1,2-ethanediyl acetal)
CID 12136712
(13'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 60139994
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
Estra-5(10),9(11)-dien-3-one, 17-(acetyloxy)-17-(1-oxopropyl)-, cyclic 3-(1,2-ethanediyl acetal), (17alpha)-
CID 11144144
(13S)-13-Ethyl-11-methylene-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
CID 169440323
3,3-Dimethoxyestra-5(10),9(11)-dien-17-one
CID 11381518
1-[(4E,7aS)-4-[2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 44324394
13-Methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 4680818
(3'aS)-11'b-fluoro-3'a,6'-dimethylspiro[1,3-dioxolane-2,8'-2,4,7,9,10,10a,11,11a-octahydro-1H-cyclopenta[a]anthracene]-3'-one
CID 18635393

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 15158994) is (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is CC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1.
What is the InChIKey of (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is KIFSAYXGMMOFKZ-HBFSDRIKSA-N. The full InChI is InChI=1S/C21H28O3/c1-2-20-9-7-16-15-8-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(20)5-6-19(20)22/h7,17-18H,2-6,8-13H2,1H3/t17-,18+,20+/m1/s1.
What are the key properties of (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 328.45 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 15158994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).