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

C22H30O4 — CID 71011535

IUPAC1-[(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
SMILESCC(=O)[C@@]1(O)CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C22H30O4/c1-14(23)22(24)10-7-19-18-4-3-15-13-21(25-11-12-26-21)9-6-16(15)17(18)5-8-20(19,22)2/h5,18-19,24H,3-4,6-13H2,1-2H3/t18?,19?,20-,22-/m0/s1
InChIKeyGJXAERIRKRLZJY-IRIHCNEDSA-N
MW358.48 g/mol
LogP3.69
Rot. Bonds1

About 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

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 (PubChem CID 71011535) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID71011535
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name1-[(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
SMILESCC(=O)[C@@]1(O)CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C22H30O4/c1-14(23)22(24)10-7-19-18-4-3-15-13-21(25-11-12-26-21)9-6-16(15)17(18)5-8-20(19,22)2/h5,18-19,24H,3-4,6-13H2,1-2H3/t18?,19?,20-,22-/m0/s1
InChIKeyGJXAERIRKRLZJY-IRIHCNEDSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
(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
(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,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
(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,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
2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 129373539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@]1(O)CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is GJXAERIRKRLZJY-IRIHCNEDSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(23)22(24)10-7-19-18-4-3-15-13-21(25-11-12-26-21)9-6-16(15)17(18)5-8-20(19,22)2/h5,18-19,24H,3-4,6-13H2,1-2H3/t18?,19?,20-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.48 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71011535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).