[10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate

C29H42O5 — CID 14102745

IUPAC[10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1CC2(C)C(C(C)C3CCC(C)C(=O)O3)CCC2C2CCC3=CC(=O)CCC3(C)C12
InChIInChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3
InChIKeyINZKQBNBXNYQRQ-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.65
Rot. Bonds3

About [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate

[10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 14102745) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID14102745
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1CC2(C)C(C(C)C3CCC(C)C(=O)O3)CCC2C2CCC3=CC(=O)CCC3(C)C12
InChIInChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3
InChIKeyINZKQBNBXNYQRQ-UHFFFAOYSA-N
XLogP5.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,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-11-yl] acetate
CID 51722965
[(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 162849328
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
[(8S,9R,10R,11R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162842520
[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 99573067
[(8S,10R,11R,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-11-yl] 2-bromoacetate
CID 50987383
6-[[(8S,9S,10R,11R,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-11-yl]oxy]-6-oxohexanoic acid
CID 102240775
4-[[(8S,9S,10R,11S,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-11-yl]oxy]-4-oxobutanoic acid
CID 11144477
4-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 18397780
(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 14102745) is [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate is CC(=O)OC1CC2(C)C(C(C)C3CCC(C)C(=O)O3)CCC2C2CCC3=CC(=O)CCC3(C)C12.
What is the InChIKey of [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is INZKQBNBXNYQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3.
What are the key properties of [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate?
[10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 470.65 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 14102745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).