(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate

C57H98N2O9 — CID 177352607

IUPAC(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate
SMILESCCCCCCCOCC(COCCCCCCC)OC(=O)CCCCC(=O)N(CCCCCCC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C)CCCN(C)C
InChIInChI=1S/C57H98N2O9/c1-9-11-13-17-23-38-65-42-47(43-66-39-24-18-14-12-10-2)67-53(63)27-21-20-26-52(62)59(37-25-35-58(7)8)36-22-16-15-19-28-54(64)68-57(45(4)60)34-31-50-48-40-44(3)51-41-46(61)29-32-55(51,5)49(48)30-33-56(50,57)6/h41,44,47-50H,9-40,42-43H2,1-8H3
InChIKeyWPFKTVOEGVGWRK-UHFFFAOYSA-N
MW955.42 g/mol
LogP11.81
Rot. Bonds35

About (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate

(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate (PubChem CID 177352607) has the molecular formula C57H98N2O9 and a molecular weight of 955.42 g/mol. Its IUPAC name is (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate.

Molecular Properties

Compound Name(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate
PubChem CID177352607
Molecular FormulaC57H98N2O9
Molecular Weight955.42 g/mol
Exact Mass954.73
IUPAC Name(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate
SMILESCCCCCCCOCC(COCCCCCCC)OC(=O)CCCCC(=O)N(CCCCCCC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C)CCCN(C)C
InChIInChI=1S/C57H98N2O9/c1-9-11-13-17-23-38-65-42-47(43-66-39-24-18-14-12-10-2)67-53(63)27-21-20-26-52(62)59(37-25-35-58(7)8)36-22-16-15-19-28-54(64)68-57(45(4)60)34-31-50-48-40-44(3)51-41-46(61)29-32-55(51,5)49(48)30-33-56(50,57)6/h41,44,47-50H,9-40,42-43H2,1-8H3
InChIKeyWPFKTVOEGVGWRK-UHFFFAOYSA-N
XLogP11.81
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.42
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate with MolForge

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Related Compounds

[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 91742260
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate;[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;hexanoic acid
CID 67036619
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxybutanoate
CID 70601436
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360389
[(6S,8S,9S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 169441777
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360420
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163831305
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate?
The IUPAC name of (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate (CID 177352607) is (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate.
What is the SMILES notation for (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate?
The canonical SMILES for (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate is CCCCCCCOCC(COCCCCCCC)OC(=O)CCCCC(=O)N(CCCCCCC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C)CCCN(C)C.
What is the InChIKey of (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate?
The InChIKey is WPFKTVOEGVGWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H98N2O9/c1-9-11-13-17-23-38-65-42-47(43-66-39-24-18-14-12-10-2)67-53(63)27-21-20-26-52(62)59(37-25-35-58(7)8)36-22-16-15-19-28-54(64)68-57(45(4)60)34-31-50-48-40-44(3)51-41-46(61)29-32-55(51,5)49(48)30-33-56(50,57)6/h41,44,47-50H,9-40,42-43H2,1-8H3.
What are the key properties of (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate?
(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate has a molecular weight of 955.42 g/mol, XLogP of 11.81, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate is sourced from PubChem (CID 177352607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).