[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C40H66O2 — CID 176948467

IUPAC[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.O=C(OC1CC/C=C\CCC1)C1CCC1
InChIInChI=1S/C27H46.C13H20O2/c1-19(2)8-6-7-9-21-11-13-24-23-12-10-22-18-20(3)14-16-27(22,5)25(23)15-17-26(21,24)4;14-13(11-7-6-8-11)15-12-9-4-2-1-3-5-10-12/h10,19-21,23-25H,6-9,11-18H2,1-5H3;1-2,11-12H,3-10H2/b;2-1-
InChIKeyHVUGTRMGDRDSGP-BTJKTKAUSA-N
MW578.97 g/mol
LogP11.64
Rot. Bonds7

About [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 176948467) has the molecular formula C40H66O2 and a molecular weight of 578.97 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID176948467
Molecular FormulaC40H66O2
Molecular Weight578.97 g/mol
Exact Mass578.51
IUPAC Name[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.O=C(OC1CC/C=C\CCC1)C1CCC1
InChIInChI=1S/C27H46.C13H20O2/c1-19(2)8-6-7-9-21-11-13-24-23-12-10-22-18-20(3)14-16-27(22,5)25(23)15-17-26(21,24)4;14-13(11-7-6-8-11)15-12-9-4-2-1-3-5-10-12/h10,19-21,23-25H,6-9,11-18H2,1-5H3;1-2,11-12H,3-10H2/b;2-1-
InChIKeyHVUGTRMGDRDSGP-BTJKTKAUSA-N
XLogP11.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-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

(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
prop-1-yne;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 168956419
2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 140916966
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
sodium [(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 163199507
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
CID 144759355
3,4-dihydroxypentanenitrile;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 176575134
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;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 176948467) is [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCCC1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.O=C(OC1CC/C=C\CCC1)C1CCC1.
What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is HVUGTRMGDRDSGP-BTJKTKAUSA-N. The full InChI is InChI=1S/C27H46.C13H20O2/c1-19(2)8-6-7-9-21-11-13-24-23-12-10-22-18-20(3)14-16-27(22,5)25(23)15-17-26(21,24)4;14-13(11-7-6-8-11)15-12-9-4-2-1-3-5-10-12/h10,19-21,23-25H,6-9,11-18H2,1-5H3;1-2,11-12H,3-10H2/b;2-1-.
What are the key properties of [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 578.97 g/mol, XLogP of 11.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 176948467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).