[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate

C61H113NO5 — CID 177220062

IUPAC[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate
SMILESCCCCCCCCCCOC(CCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCCCC
InChIInChI=1S/C61H113NO5/c1-8-10-12-14-16-18-20-27-47-65-59(66-48-28-21-19-17-15-13-11-9-2)34-30-45-62(44-25-26-46-63)43-24-22-23-33-58(64)67-53-39-41-60(6)52(49-53)35-36-54-56-38-37-55(51(5)32-29-31-50(3)4)61(56,7)42-40-57(54)60/h35,50-51,53-57,59,63H,8-34,36-49H2,1-7H3
InChIKeyBQNVUHDVJBYARN-UHFFFAOYSA-N
MW940.58 g/mol
LogP17.00
Rot. Bonds40

About [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate

[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate (PubChem CID 177220062) has the molecular formula C61H113NO5 and a molecular weight of 940.58 g/mol. Its IUPAC name is [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate.

Molecular Properties

Compound Name[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate
PubChem CID177220062
Molecular FormulaC61H113NO5
Molecular Weight940.58 g/mol
Exact Mass939.86
IUPAC Name[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate
SMILESCCCCCCCCCCOC(CCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCCCC
InChIInChI=1S/C61H113NO5/c1-8-10-12-14-16-18-20-27-47-65-59(66-48-28-21-19-17-15-13-11-9-2)34-30-45-62(44-25-26-46-63)43-24-22-23-33-58(64)67-53-39-41-60(6)52(49-53)35-36-54-56-38-37-55(51(5)32-29-31-50(3)4)61(56,7)42-40-57(54)60/h35,50-51,53-57,59,63H,8-34,36-49H2,1-7H3
InChIKeyBQNVUHDVJBYARN-UHFFFAOYSA-N
XLogP17.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.58
LogP ≤ 517.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate with MolForge

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Related Compounds

[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] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate
CID 177220045
[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] 6-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate
CID 177220096
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
methyl 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 170790562
hexyl 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-sulfanylidenehexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790500
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 54423496
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 124897774
[(3R,8S,9S,10S,13S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 56846365
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate
CID 14274981
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate
CID 124914467
[(3R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 125128063
[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] octadecanoate
CID 5013207

Frequently Asked Questions

What is the IUPAC name of [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate?
The IUPAC name of [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate (CID 177220062) is [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate.
What is the SMILES notation for [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate?
The canonical SMILES for [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate is CCCCCCCCCCOC(CCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OCCCCCCCCCC.
What is the InChIKey of [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate?
The InChIKey is BQNVUHDVJBYARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H113NO5/c1-8-10-12-14-16-18-20-27-47-65-59(66-48-28-21-19-17-15-13-11-9-2)34-30-45-62(44-25-26-46-63)43-24-22-23-33-58(64)67-53-39-41-60(6)52(49-53)35-36-54-56-38-37-55(51(5)32-29-31-50(3)4)61(56,7)42-40-57(54)60/h35,50-51,53-57,59,63H,8-34,36-49H2,1-7H3.
What are the key properties of [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate?
[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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate has a molecular weight of 940.58 g/mol, XLogP of 17.00, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 6-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177220062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).