cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C49H90O — CID 144833972

IUPACcyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC.CC.CC.CC(C)CCCC(C)C.CC1CCC2(C)C(=CCC3C4CCCC4(C)CCC32)C1.Cc1cc(C)cc(C)c1.O=CC1CCC1
InChIInChI=1S/C20H32.C9H12.C9H20.C5H8O.3C2H6/c1-14-8-12-20(3)15(13-14)6-7-16-17-5-4-10-19(17,2)11-9-18(16)20;1-7-4-8(2)6-9(3)5-7;1-8(2)6-5-7-9(3)4;6-4-5-2-1-3-5;3*1-2/h6,14,16-18H,4-5,7-13H2,1-3H3;4-6H,1-3H3;8-9H,5-7H2,1-4H3;4-5H,1-3H2;3*1-2H3
InChIKeyMDNYODYBEGBWCC-UHFFFAOYSA-N
MW695.26 g/mol
LogP16.12
Rot. Bonds5

About cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 144833972) has the molecular formula C49H90O and a molecular weight of 695.26 g/mol. Its IUPAC name is cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Namecyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID144833972
Molecular FormulaC49H90O
Molecular Weight695.26 g/mol
Exact Mass694.70
IUPAC Namecyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC.CC.CC.CC(C)CCCC(C)C.CC1CCC2(C)C(=CCC3C4CCCC4(C)CCC32)C1.Cc1cc(C)cc(C)c1.O=CC1CCC1
InChIInChI=1S/C20H32.C9H12.C9H20.C5H8O.3C2H6/c1-14-8-12-20(3)15(13-14)6-7-16-17-5-4-10-19(17,2)11-9-18(16)20;1-7-4-8(2)6-9(3)5-7;1-8(2)6-5-7-9(3)4;6-4-5-2-1-3-5;3*1-2/h6,14,16-18H,4-5,7-13H2,1-3H3;4-6H,1-3H3;8-9H,5-7H2,1-4H3;4-5H,1-3H2;3*1-2H3
InChIKeyMDNYODYBEGBWCC-UHFFFAOYSA-N
XLogP16.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
8,12,15-trimethyl-7-(6-methylheptan-2-yl)tetracyclo[9.8.0.02,8.012,17]nonadec-17-ene
CID 143562519
(1S,2R,5S,10S,11S,14R)-2,5,11-trimethyl-14-[(2R)-6-methylheptan-2-yl]tricyclo[8.7.0.02,7]heptadec-7-ene
CID 165392357
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
acetylene;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142023257
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
(3S,8R,14S)-3,10,13-trimethyl-17-[(2R)-17-methyloctadecan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90814634
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772

Frequently Asked Questions

What is the IUPAC name of cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 144833972) is cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC.CC.CC.CC(C)CCCC(C)C.CC1CCC2(C)C(=CCC3C4CCCC4(C)CCC32)C1.Cc1cc(C)cc(C)c1.O=CC1CCC1.
What is the InChIKey of cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is MDNYODYBEGBWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32.C9H12.C9H20.C5H8O.3C2H6/c1-14-8-12-20(3)15(13-14)6-7-16-17-5-4-10-19(17,2)11-9-18(16)20;1-7-4-8(2)6-9(3)5-7;1-8(2)6-5-7-9(3)4;6-4-5-2-1-3-5;3*1-2/h6,14,16-18H,4-5,7-13H2,1-3H3;4-6H,1-3H3;8-9H,5-7H2,1-4H3;4-5H,1-3H2;3*1-2H3.
What are the key properties of cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 695.26 g/mol, XLogP of 16.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanecarbaldehyde;2,6-dimethylheptane;ethane;1,3,5-trimethylbenzene;3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 144833972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).