[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate

C58H103NO4 — CID 177220153

IUPAC[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate
SMILESCCCCCC(C)CCCCCCCCCCC(O)CN(CCCCO)CCCCCCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1
InChIInChI=1S/C58H103NO4/c1-9-10-19-26-46(4)27-20-15-13-11-12-14-16-21-28-50(61)44-59(41-24-25-42-60)40-23-18-17-22-29-56(62)63-51-36-38-57(7)49(43-51)32-33-52-54-35-34-53(58(54,8)39-37-55(52)57)48(6)31-30-47(5)45(2)3/h30-33,45-48,50-51,53-55,60-61H,9-29,34-44H2,1-8H3/b31-30+
InChIKeyRSQVHWJELMVJLW-NVQSTNCTSA-N
MW878.46 g/mol
LogP15.39
Rot. Bonds33

About [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate

[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate (PubChem CID 177220153) has the molecular formula C58H103NO4 and a molecular weight of 878.46 g/mol. Its IUPAC name is [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate.

Molecular Properties

Compound Name[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate
PubChem CID177220153
Molecular FormulaC58H103NO4
Molecular Weight878.46 g/mol
Exact Mass877.79
IUPAC Name[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate
SMILESCCCCCC(C)CCCCCCCCCCC(O)CN(CCCCO)CCCCCCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1
InChIInChI=1S/C58H103NO4/c1-9-10-19-26-46(4)27-20-15-13-11-12-14-16-21-28-50(61)44-59(41-24-25-42-60)40-23-18-17-22-29-56(62)63-51-36-38-57(7)49(43-51)32-33-52-54-35-34-53(58(54,8)39-37-55(52)57)48(6)31-30-47(5)45(2)3/h30-33,45-48,50-51,53-55,60-61H,9-29,34-44H2,1-8H3/b31-30+
InChIKeyRSQVHWJELMVJLW-NVQSTNCTSA-N
XLogP15.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.46
LogP ≤ 515.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate with MolForge

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Related Compounds

[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadec-9-enoate
CID 74441050
6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate
CID 177220202
[(9S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
CID 54366730
[2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium
CID 102334330
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 90797563
heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790547
[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
CID 163065574
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 57278086
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate
CID 66778677
[(3S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
CID 72710714
[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 86159635

Frequently Asked Questions

What is the IUPAC name of [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate?
The IUPAC name of [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate (CID 177220153) is [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate.
What is the SMILES notation for [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate?
The canonical SMILES for [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate is CCCCCC(C)CCCCCCCCCCC(O)CN(CCCCO)CCCCCCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1.
What is the InChIKey of [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate?
The InChIKey is RSQVHWJELMVJLW-NVQSTNCTSA-N. The full InChI is InChI=1S/C58H103NO4/c1-9-10-19-26-46(4)27-20-15-13-11-12-14-16-21-28-50(61)44-59(41-24-25-42-60)40-23-18-17-22-29-56(62)63-51-36-38-57(7)49(43-51)32-33-52-54-35-34-53(58(54,8)39-37-55(52)57)48(6)31-30-47(5)45(2)3/h30-33,45-48,50-51,53-55,60-61H,9-29,34-44H2,1-8H3/b31-30+.
What are the key properties of [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate?
[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate has a molecular weight of 878.46 g/mol, XLogP of 15.39, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-hydroxybutyl-(2-hydroxy-13-methyloctadecyl)amino]heptanoate is sourced from PubChem (CID 177220153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).