[1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate

C29H42O5 — CID 18604261

IUPAC[1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(C)C(=O)O[C@H]1[C@@H](CC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C29H42O5/c1-5-7-8-9-26(31)33-18(3)28(32)34-27-19(6-2)17-25-24-12-10-20-16-21(30)11-13-22(20)23(24)14-15-29(25,27)4/h16,18-19,24-25,27H,5-15,17H2,1-4H3/t18?,19-,24+,25-,27-,29-/m0/s1
InChIKeySQYMAXWRAHYWIU-YRFQHKNTSA-N
MW470.65 g/mol
LogP6.25
Rot. Bonds8

About [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate

[1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate (PubChem CID 18604261) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate
PubChem CID18604261
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(C)C(=O)O[C@H]1[C@@H](CC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C29H42O5/c1-5-7-8-9-26(31)33-18(3)28(32)34-27-19(6-2)17-25-24-12-10-20-16-21(30)11-13-22(20)23(24)14-15-29(25,27)4/h16,18-19,24-25,27H,5-15,17H2,1-4H3/t18?,19-,24+,25-,27-,29-/m0/s1
InChIKeySQYMAXWRAHYWIU-YRFQHKNTSA-N
XLogP6.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate with MolForge

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Related Compounds

[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] heptanoate
CID 70467646
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] decanoate
CID 70467182
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] 2-methylpropanoate
CID 70467307
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 67643845
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728
(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 164522384
(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 54371467
(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 22791532
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451

Frequently Asked Questions

What is the IUPAC name of [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate?
The IUPAC name of [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate (CID 18604261) is [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate.
What is the SMILES notation for [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate?
The canonical SMILES for [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate is CCCCCC(=O)OC(C)C(=O)O[C@H]1[C@@H](CC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C.
What is the InChIKey of [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate?
The InChIKey is SQYMAXWRAHYWIU-YRFQHKNTSA-N. The full InChI is InChI=1S/C29H42O5/c1-5-7-8-9-26(31)33-18(3)28(32)34-27-19(6-2)17-25-24-12-10-20-16-21(30)11-13-22(20)23(24)14-15-29(25,27)4/h16,18-19,24-25,27H,5-15,17H2,1-4H3/t18?,19-,24+,25-,27-,29-/m0/s1.
What are the key properties of [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate?
[1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate has a molecular weight of 470.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(8S,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-oxopropan-2-yl] hexanoate is sourced from PubChem (CID 18604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).