[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

C30H46O5 — CID 142538727

IUPAC[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
SMILESCCCC(C)C(=O)OCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C30H46O5/c1-5-8-20(2)28(33)34-18-7-6-9-27(32)35-26-13-12-24-23-11-10-21-19-22(31)14-16-29(21,3)25(23)15-17-30(24,26)4/h19-20,23-26H,5-18H2,1-4H3
InChIKeyZWIRKTTYLICMBB-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.58
Rot. Bonds9

About [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

[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 (PubChem CID 142538727) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142538727
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[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
SMILESCCCC(C)C(=O)OCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C30H46O5/c1-5-8-20(2)28(33)34-18-7-6-9-27(32)35-26-13-12-24-23-11-10-21-19-22(31)14-16-29(21,3)25(23)15-17-30(24,26)4/h19-20,23-26H,5-18H2,1-4H3
InChIKeyZWIRKTTYLICMBB-UHFFFAOYSA-N
XLogP6.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(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]oxy]-5-oxopentyl] 2-methylbutanedioate
CID 126702417
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate
CID 162423338
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(C)C(=O)OCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of [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?
The InChIKey is ZWIRKTTYLICMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-5-8-20(2)28(33)34-18-7-6-9-27(32)35-26-13-12-24-23-11-10-21-19-22(31)14-16-29(21,3)25(23)15-17-30(24,26)4/h19-20,23-26H,5-18H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 486.69 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142538727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).