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

C50H89NO4S — CID 170790500

IUPAChexyl 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
SMILESCCCCCCOC(=O)CCCCCCN(CCCCO)CCCCCC(=S)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
InChIInChI=1S/C50H89NO4S/c1-7-8-9-19-37-54-47(53)23-13-10-11-15-33-51(35-17-18-36-52)34-16-12-14-24-48(56)55-42-29-31-49(5)41(38-42)25-26-43-45-28-27-44(40(4)22-20-21-39(2)3)50(45,6)32-30-46(43)49/h25,39-40,42-46,52H,7-24,26-38H2,1-6H3
InChIKeyGBOFNDFDNQXPMM-UHFFFAOYSA-N
MW800.33 g/mol
LogP13.45
Rot. Bonds28

About 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

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 (PubChem CID 170790500) has the molecular formula C50H89NO4S and a molecular weight of 800.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexyl 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
PubChem CID170790500
Molecular FormulaC50H89NO4S
Molecular Weight800.33 g/mol
Exact Mass799.65
IUPAC Namehexyl 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
SMILESCCCCCCOC(=O)CCCCCCN(CCCCO)CCCCCC(=S)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
InChIInChI=1S/C50H89NO4S/c1-7-8-9-19-37-54-47(53)23-13-10-11-15-33-51(35-17-18-36-52)34-16-12-14-24-48(56)55-42-29-31-49(5)41(38-42)25-26-43-45-28-27-44(40(4)22-20-21-39(2)3)50(45,6)32-30-46(43)49/h25,39-40,42-46,52H,7-24,26-38H2,1-6H3
InChIKeyGBOFNDFDNQXPMM-UHFFFAOYSA-N
XLogP13.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.33
LogP ≤ 513.45
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 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-[4,4-didecoxybutyl(4-hydroxybutyl)amino]hexanoate
CID 177220062
[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
[(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] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate
CID 137323971
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
[(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] dodecyl carbonate
CID 21116144
[(10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecyl carbonate
CID 71588104
[(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] heptyl carbonate
CID 69038238
[(3S,8S,9R,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] octyl carbonate
CID 131632516
[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] hexyl carbonate
CID 21447787
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-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 99565405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOC(=O)CCCCCCN(CCCCO)CCCCCC(=S)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is GBOFNDFDNQXPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H89NO4S/c1-7-8-9-19-37-54-47(53)23-13-10-11-15-33-51(35-17-18-36-52)34-16-12-14-24-48(56)55-42-29-31-49(5)41(38-42)25-26-43-45-28-27-44(40(4)22-20-21-39(2)3)50(45,6)32-30-46(43)49/h25,39-40,42-46,52H,7-24,26-38H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 800.33 g/mol, XLogP of 13.45, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170790500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).