(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane

C27H46O2 — CID 143646895

IUPAC(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane
SMILESCC.CC.CC.CC1CC2(OCCO2)[C@@]2(C)CCC3c4ccccc4CC[C@H]3C12
InChIInChI=1S/C21H28O2.3C2H6/c1-14-13-21(22-11-12-23-21)20(2)10-9-17-16-6-4-3-5-15(16)7-8-18(17)19(14)20;3*1-2/h3-6,14,17-19H,7-13H2,1-2H3;3*1-2H3/t14?,17?,18-,19?,20+;;;/m1.../s1
InChIKeyGONFLWSLAYYXEI-JHRLLKQHSA-N
MW402.66 g/mol
LogP7.61
Rot. Bonds

About (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane

(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane (PubChem CID 143646895) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane.

Molecular Properties

Compound Name(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane
PubChem CID143646895
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane
SMILESCC.CC.CC.CC1CC2(OCCO2)[C@@]2(C)CCC3c4ccccc4CC[C@H]3C12
InChIInChI=1S/C21H28O2.3C2H6/c1-14-13-21(22-11-12-23-21)20(2)10-9-17-16-6-4-3-5-15(16)7-8-18(17)19(14)20;3*1-2/h3-6,14,17-19H,7-13H2,1-2H3;3*1-2H3/t14?,17?,18-,19?,20+;;;/m1.../s1
InChIKeyGONFLWSLAYYXEI-JHRLLKQHSA-N
XLogP7.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane with MolForge

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Related Compounds

(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 123378745
(8'R,9'S,13'S,14'S)-13'-methyl-3'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 90085953
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 88991294
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(1,1,2,2,2-pentadeuterioethyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 163281876
(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
CID 22845114
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid
CID 71090857

Frequently Asked Questions

What is the IUPAC name of (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane?
The IUPAC name of (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane (CID 143646895) is (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane.
What is the SMILES notation for (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane?
The canonical SMILES for (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane is CC.CC.CC.CC1CC2(OCCO2)[C@@]2(C)CCC3c4ccccc4CC[C@H]3C12.
What is the InChIKey of (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane?
The InChIKey is GONFLWSLAYYXEI-JHRLLKQHSA-N. The full InChI is InChI=1S/C21H28O2.3C2H6/c1-14-13-21(22-11-12-23-21)20(2)10-9-17-16-6-4-3-5-15(16)7-8-18(17)19(14)20;3*1-2/h3-6,14,17-19H,7-13H2,1-2H3;3*1-2H3/t14?,17?,18-,19?,20+;;;/m1.../s1.
What are the key properties of (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane?
(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane has a molecular weight of 402.66 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane is sourced from PubChem (CID 143646895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).