17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C29H52 — CID 156896886

IUPAC17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCC1(C)CC2CCCCC2(C)C2CCC3(C)C(C(C)CC)CCC3(C)C21
InChIInChI=1S/C29H52/c1-8-10-16-26(4)20-22-13-11-12-17-27(22,5)24-15-18-28(6)23(21(3)9-2)14-19-29(28,7)25(24)26/h21-25H,8-20H2,1-7H3
InChIKeyLEQLVASSBQQRNS-UHFFFAOYSA-N
MW400.74 g/mol
LogP9.28
Rot. Bonds5

About 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 156896886) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID156896886
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCC1(C)CC2CCCCC2(C)C2CCC3(C)C(C(C)CC)CCC3(C)C21
InChIInChI=1S/C29H52/c1-8-10-16-26(4)20-22-13-11-12-17-27(22,5)24-15-18-28(6)23(21(3)9-2)14-19-29(28,7)25(24)26/h21-25H,8-20H2,1-7H3
InChIKeyLEQLVASSBQQRNS-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
2-butan-2-yl-1-methyl-1-pentylcyclopropane
CID 123764144
2-butan-2-yl-1-methyl-1-propylcyclobutane
CID 145223890
butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
CID 145429381
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
CID 70426832
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile
CID 166808868
1-butyl-1-methyl-2-propan-2-ylcyclopropane
CID 91325328
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 163460070
ethane;17-hexan-2-yl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,13-diol;methanol
CID 142089296
(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]tricosan-5-one
CID 141065784
1-butyl-1-cycloheptylcycloheptane
CID 140610618

Frequently Asked Questions

What is the IUPAC name of 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 156896886) is 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCCC1(C)CC2CCCCC2(C)C2CCC3(C)C(C(C)CC)CCC3(C)C21.
What is the InChIKey of 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is LEQLVASSBQQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52/c1-8-10-16-26(4)20-22-13-11-12-17-27(22,5)24-15-18-28(6)23(21(3)9-2)14-19-29(28,7)25(24)26/h21-25H,8-20H2,1-7H3.
What are the key properties of 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 400.74 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butan-2-yl-7-butyl-7,10,13,14-tetramethyl-2,3,4,5,6,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 156896886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).