[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate

C31H50O3 — CID 167130991

IUPAC[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H50O3/c1-4-5-6-7-8-9-10-11-12-13-29(33)34-28-17-16-26-25-15-14-23-22-24(32)18-20-30(23,2)27(25)19-21-31(26,28)3/h22,25-28H,4-21H2,1-3H3/t25-,26?,27?,28-,30-,31-/m0/s1
InChIKeyKTROUBQZLCALOQ-AKQFCNRKSA-N
MW470.74 g/mol
LogP8.35
Rot. Bonds11

About [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate

[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate (PubChem CID 167130991) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate.

Molecular Properties

Compound Name[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
PubChem CID167130991
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H50O3/c1-4-5-6-7-8-9-10-11-12-13-29(33)34-28-17-16-26-25-15-14-23-22-24(32)18-20-30(23,2)27(25)19-21-31(26,28)3/h22,25-28H,4-21H2,1-3H3/t25-,26?,27?,28-,30-,31-/m0/s1
InChIKeyKTROUBQZLCALOQ-AKQFCNRKSA-N
XLogP8.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate with MolForge

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Related Compounds

[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate
CID 90233650
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
[5-[(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]-5-oxopentyl] 2-methylpentanoate
CID 142538727

Frequently Asked Questions

What is the IUPAC name of [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?
The IUPAC name of [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate (CID 167130991) is [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate.
What is the SMILES notation for [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?
The canonical SMILES for [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?
The InChIKey is KTROUBQZLCALOQ-AKQFCNRKSA-N. The full InChI is InChI=1S/C31H50O3/c1-4-5-6-7-8-9-10-11-12-13-29(33)34-28-17-16-26-25-15-14-23-22-24(32)18-20-30(23,2)27(25)19-21-31(26,28)3/h22,25-28H,4-21H2,1-3H3/t25-,26?,27?,28-,30-,31-/m0/s1.
What are the key properties of [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate has a molecular weight of 470.74 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate is sourced from PubChem (CID 167130991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).