[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate

C36H57NO2 — CID 139470521

IUPAC[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)C2CC4CCC(C2)N4)C(C)(C)C1CC3
InChIInChI=1S/C36H57NO2/c1-23(2)9-7-8-10-25-11-15-29-28-14-16-31-34(3,4)32(18-20-36(31,6)30(28)17-19-35(25,29)5)39-33(38)24-21-26-12-13-27(22-24)37-26/h9,24-27,29,31-32,37H,7-8,10-22H2,1-6H3
InChIKeyPWENIHPIKNPIBB-UHFFFAOYSA-N
MW535.86 g/mol
LogP8.92
Rot. Bonds6

About [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate

[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 139470521) has the molecular formula C36H57NO2 and a molecular weight of 535.86 g/mol. Its IUPAC name is [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID139470521
Molecular FormulaC36H57NO2
Molecular Weight535.86 g/mol
Exact Mass535.44
IUPAC Name[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)C2CC4CCC(C2)N4)C(C)(C)C1CC3
InChIInChI=1S/C36H57NO2/c1-23(2)9-7-8-10-25-11-15-29-28-14-16-31-34(3,4)32(18-20-36(31,6)30(28)17-19-35(25,29)5)39-33(38)24-21-26-12-13-27(22-24)37-26/h9,24-27,29,31-32,37H,7-8,10-22H2,1-6H3
InChIKeyPWENIHPIKNPIBB-UHFFFAOYSA-N
XLogP8.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
CID 139470547
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate
CID 139470516
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139470505
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145388633
[(3S,5R,10S,13R,14S,15R,17R)-15-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 139936814
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-pyrrolidine-2-carboxylate
CID 139425418
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145388612
[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
2-[3-acetyloxy-4,4,10,13,14-pentamethyl-15-(2-oxopropyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 163064834
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 57339293

Frequently Asked Questions

What is the IUPAC name of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate (CID 139470521) is [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)C2CC4CCC(C2)N4)C(C)(C)C1CC3.
What is the InChIKey of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PWENIHPIKNPIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO2/c1-23(2)9-7-8-10-25-11-15-29-28-14-16-31-34(3,4)32(18-20-36(31,6)30(28)17-19-35(25,29)5)39-33(38)24-21-26-12-13-27(22-24)37-26/h9,24-27,29,31-32,37H,7-8,10-22H2,1-6H3.
What are the key properties of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate?
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 535.86 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 139470521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).