2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one

C24H34O3 — CID 143419658

IUPAC2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C12COC(C)(C)O2
InChIInChI=1S/C24H34O3/c1-15-12-20-18-7-6-16-13-17(25)8-10-22(16,4)19(18)9-11-23(20,5)24(15)14-26-21(2,3)27-24/h9,13,15,18,20H,6-8,10-12,14H2,1-5H3
InChIKeyWOXRXMLFBYEMFS-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.21
Rot. Bonds

About 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one

2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 143419658) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID143419658
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C12COC(C)(C)O2
InChIInChI=1S/C24H34O3/c1-15-12-20-18-7-6-16-13-17(25)8-10-22(16,4)19(18)9-11-23(20,5)24(15)14-26-21(2,3)27-24/h9,13,15,18,20H,6-8,10-12,14H2,1-5H3
InChIKeyWOXRXMLFBYEMFS-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-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
Spiro(estr-4-ene-17,2'(3'H)-furan)-3-one, 4',5'-dihydro-, (17R)-
CID 159365
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 44263706
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 118718158
Gon-5-ene-3,11,17-trione, 13-ethyl-, cyclic 3,17-bis(1,2-ethanediyl acetal)
CID 10362854
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
methyl (7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro(2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta(a)phenanthrene-17,2'-oxolane)-7-carboxylate
CID 24816124
19-Norspiroxenone
CID 65514
delta9,11-Eplerenone
CID 10272193
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)
CID 11101154

Frequently Asked Questions

What is the IUPAC name of 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one (CID 143419658) is 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one is CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C12COC(C)(C)O2.
What is the InChIKey of 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is WOXRXMLFBYEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-15-12-20-18-7-6-16-13-17(25)8-10-22(16,4)19(18)9-11-23(20,5)24(15)14-26-21(2,3)27-24/h9,13,15,18,20H,6-8,10-12,14H2,1-5H3.
What are the key properties of 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 370.53 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,10',13',16'-pentamethylspiro[1,3-dioxolane-4,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 143419658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).