(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate

C54H96N2O6 — CID 177353016

IUPAC(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate
SMILESCCCC(CCC)OC(CCCCCCCCC(=O)N(CCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCN(C)C)OC(CCC)CCC
InChIInChI=1S/C54H96N2O6/c1-8-23-44(24-9-2)60-53(61-45(25-10-3)26-11-4)29-21-17-13-12-15-19-27-51(58)56(40-39-55(6)7)38-22-18-14-16-20-28-52(59)62-50-35-34-49-48-32-30-42-41-43(57)31-33-46(42)47(48)36-37-54(49,50)5/h41,44-50,53H,8-40H2,1-7H3
InChIKeyBAIAHDGJDQRFAO-UHFFFAOYSA-N
MW869.37 g/mol
LogP13.19
Rot. Bonds33

About (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate

(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate (PubChem CID 177353016) has the molecular formula C54H96N2O6 and a molecular weight of 869.37 g/mol. Its IUPAC name is (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate.

Molecular Properties

Compound Name(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate
PubChem CID177353016
Molecular FormulaC54H96N2O6
Molecular Weight869.37 g/mol
Exact Mass868.73
IUPAC Name(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate
SMILESCCCC(CCC)OC(CCCCCCCCC(=O)N(CCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCN(C)C)OC(CCC)CCC
InChIInChI=1S/C54H96N2O6/c1-8-23-44(24-9-2)60-53(61-45(25-10-3)26-11-4)29-21-17-13-12-15-19-27-51(58)56(40-39-55(6)7)38-22-18-14-16-20-28-52(59)62-50-35-34-49-48-32-30-42-41-43(57)31-33-46(42)47(48)36-37-54(49,50)5/h41,44-50,53H,8-40H2,1-7H3
InChIKeyBAIAHDGJDQRFAO-UHFFFAOYSA-N
XLogP13.19
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.37
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 70121570
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate;trichlorosilane
CID 175609012
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261

Frequently Asked Questions

What is the IUPAC name of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate?
The IUPAC name of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate (CID 177353016) is (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate.
What is the SMILES notation for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate?
The canonical SMILES for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate is CCCC(CCC)OC(CCCCCCCCC(=O)N(CCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCN(C)C)OC(CCC)CCC.
What is the InChIKey of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate?
The InChIKey is BAIAHDGJDQRFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96N2O6/c1-8-23-44(24-9-2)60-53(61-45(25-10-3)26-11-4)29-21-17-13-12-15-19-27-51(58)56(40-39-55(6)7)38-22-18-14-16-20-28-52(59)62-50-35-34-49-48-32-30-42-41-43(57)31-33-46(42)47(48)36-37-54(49,50)5/h41,44-50,53H,8-40H2,1-7H3.
What are the key properties of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate?
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate has a molecular weight of 869.37 g/mol, XLogP of 13.19, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 8-[10,10-di(heptan-4-yloxy)decanoyl-[2-(dimethylamino)ethyl]amino]octanoate is sourced from PubChem (CID 177353016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).