methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate

C26H44O4 — CID 167490648

IUPACmethyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
SMILESCOC(=O)CCCC1CCC2C3CCC4CC(OC)(OC)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O4/c1-24-14-13-22-20(21(24)12-10-18(24)7-6-8-23(27)28-3)11-9-19-17-26(29-4,30-5)16-15-25(19,22)2/h18-22H,6-17H2,1-5H3
InChIKeyUNSHNGZTSIUKHZ-UHFFFAOYSA-N
MW420.63 g/mol
LogP5.98
Rot. Bonds6

About methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate

methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate (PubChem CID 167490648) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
PubChem CID167490648
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namemethyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
SMILESCOC(=O)CCCC1CCC2C3CCC4CC(OC)(OC)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O4/c1-24-14-13-22-20(21(24)12-10-18(24)7-6-8-23(27)28-3)11-9-19-17-26(29-4,30-5)16-15-25(19,22)2/h18-22H,6-17H2,1-5H3
InChIKeyUNSHNGZTSIUKHZ-UHFFFAOYSA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate with MolForge

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Related Compounds

methyl 4-(2-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 153399304
ethane;methane;methyl 4-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 169122326
ethane;methane;methyl 4-[(5R,8S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 145177732
5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 123786888
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 144728583
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
ethyl 4-[(5R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 138458292
ethyl 4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 135302442
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
bis(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)butanoic acid);ethane
CID 143727484
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)butanoic acid;methylcyclopropane
CID 145259153

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
The IUPAC name of methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate (CID 167490648) is methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate.
What is the SMILES notation for methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
The canonical SMILES for methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate is COC(=O)CCCC1CCC2C3CCC4CC(OC)(OC)CCC4(C)C3CCC12C.
What is the InChIKey of methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
The InChIKey is UNSHNGZTSIUKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-24-14-13-22-20(21(24)12-10-18(24)7-6-8-23(27)28-3)11-9-19-17-26(29-4,30-5)16-15-25(19,22)2/h18-22H,6-17H2,1-5H3.
What are the key properties of methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate has a molecular weight of 420.63 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate is sourced from PubChem (CID 167490648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).