methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C25H40O2 — CID 2748229

IUPACmethyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3C=CC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C25H40O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h9-10,17-22H,5-8,11-16H2,1-4H3
InChIKeyPDFYDMTVIFSSKW-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.40
Rot. Bonds4

About methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 2748229) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
PubChem CID2748229
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Namemethyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3C=CC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C25H40O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h9-10,17-22H,5-8,11-16H2,1-4H3
InChIKeyPDFYDMTVIFSSKW-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99566037
(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11869014
(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11869015
(4R)-4-[(5R,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 11868128
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266194
methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58483082
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate
CID 145177268

Frequently Asked Questions

What is the IUPAC name of methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The IUPAC name of methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 2748229) is methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.
What is the SMILES notation for methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The canonical SMILES for methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is COC(=O)CCC(C)C1CCC2C3C=CC4CCCCC4(C)C3CCC12C.
What is the InChIKey of methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The InChIKey is PDFYDMTVIFSSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h9-10,17-22H,5-8,11-16H2,1-4H3.
What are the key properties of methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 372.59 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 2748229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).