heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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

C63H113NO5 — CID 170790558

IUPACheptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)/C=C/C(CC)C(C)C)CCC32)C1
InChIInChI=1S/C63H113NO5/c1-9-12-14-16-18-23-31-54(32-24-19-17-15-13-10-2)68-60(66)33-25-20-21-27-45-64(47-29-30-48-65)46-28-22-26-34-61(67)69-55-41-43-62(7)53(49-55)37-38-56-58-40-39-57(63(58,8)44-42-59(56)62)51(6)35-36-52(11-3)50(4)5/h35-37,50-52,54-59,65H,9-34,38-49H2,1-8H3/b36-35+
InChIKeyYEPWPXYZLLYSEO-ULDVOPSXSA-N
MW964.60 g/mol
LogP17.35
Rot. Bonds38

About heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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

heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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 (PubChem CID 170790558) has the molecular formula C63H113NO5 and a molecular weight of 964.60 g/mol. Its IUPAC name is heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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.

Molecular Properties

Compound Nameheptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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
PubChem CID170790558
Molecular FormulaC63H113NO5
Molecular Weight964.60 g/mol
Exact Mass963.86
IUPAC Nameheptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)/C=C/C(CC)C(C)C)CCC32)C1
InChIInChI=1S/C63H113NO5/c1-9-12-14-16-18-23-31-54(32-24-19-17-15-13-10-2)68-60(66)33-25-20-21-27-45-64(47-29-30-48-65)46-28-22-26-34-61(67)69-55-41-43-62(7)53(49-55)37-38-56-58-40-39-57(63(58,8)44-42-59(56)62)51(6)35-36-52(11-3)50(4)5/h35-37,50-52,54-59,65H,9-34,38-49H2,1-8H3/b36-35+
InChIKeyYEPWPXYZLLYSEO-ULDVOPSXSA-N
XLogP17.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.60
LogP ≤ 517.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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 with MolForge

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Related Compounds

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
heptadecan-9-yl 7-[[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-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 170790542
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-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] (Z)-octadec-9-enoate
CID 68531691
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-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] 6-bromohexanoate
CID 67855560
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate
CID 177352888
(E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid
CID 71577006
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate
CID 177220080
[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
heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate
CID 170790507
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-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] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-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] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-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] acetate
CID 5363284

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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?
The IUPAC name of heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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 170790558) is heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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.
What is the SMILES notation for heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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?
The canonical SMILES for heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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 is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)/C=C/C(CC)C(C)C)CCC32)C1.
What is the InChIKey of heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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?
The InChIKey is YEPWPXYZLLYSEO-ULDVOPSXSA-N. The full InChI is InChI=1S/C63H113NO5/c1-9-12-14-16-18-23-31-54(32-24-19-17-15-13-10-2)68-60(66)33-25-20-21-27-45-64(47-29-30-48-65)46-28-22-26-34-61(67)69-55-41-43-62(7)53(49-55)37-38-56-58-40-39-57(63(58,8)44-42-59(56)62)51(6)35-36-52(11-3)50(4)5/h35-37,50-52,54-59,65H,9-34,38-49H2,1-8H3/b36-35+.
What are the key properties of heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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?
heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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 has a molecular weight of 964.60 g/mol, XLogP of 17.35, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-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 is sourced from PubChem (CID 170790558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).