4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol

C26H47NO2 — CID 166698786

IUPAC4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
SMILESC[C@]12CCC3[C@H](C1CC[C@@H]2CCCCO)[C@H](OCCCN)C[C@@H]1CCCC[C@]31C
InChIInChI=1S/C26H47NO2/c1-25-13-5-3-9-20(25)18-23(29-17-7-15-27)24-21-11-10-19(8-4-6-16-28)26(21,2)14-12-22(24)25/h19-24,28H,3-18,27H2,1-2H3/t19-,20-,21?,22?,23+,24-,25-,26+/m0/s1
InChIKeyXYXXPBRRAJGKOC-VMSSRAKWSA-N
MW405.67 g/mol
LogP5.54
Rot. Bonds8

About 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol

4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol (PubChem CID 166698786) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
PubChem CID166698786
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
SMILESC[C@]12CCC3[C@H](C1CC[C@@H]2CCCCO)[C@H](OCCCN)C[C@@H]1CCCC[C@]31C
InChIInChI=1S/C26H47NO2/c1-25-13-5-3-9-20(25)18-23(29-17-7-15-27)24-21-11-10-19(8-4-6-16-28)26(21,2)14-12-22(24)25/h19-24,28H,3-18,27H2,1-2H3/t19-,20-,21?,22?,23+,24-,25-,26+/m0/s1
InChIKeyXYXXPBRRAJGKOC-VMSSRAKWSA-N
XLogP5.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol with MolForge

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Related Compounds

4-[(7R)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol;methanamine;methanol;propane
CID 144664041
ethanol;17-(6-hydroxyhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 144967343
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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane
CID 144717367
3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane
CID 145022139
4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
CID 143658974
tris(3-aminopropan-1-ol);N-[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)butyl]dodecan-1-amine
CID 145061843
3-(7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-amine
CID 176949187
4-[(8S)-7-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 138654434
N'-[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)butyl]propane-1,3-diamine
CID 142116099
acetylene;4-[(3R,10S,13R,17S)-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]butan-1-ol
CID 143964106
3-[[(3R)-17-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propane-1-thiol
CID 142007515
(7R)-17-(4-aminobutyl)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ol
CID 145089824

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?
The IUPAC name of 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol (CID 166698786) is 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol.
What is the SMILES notation for 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?
The canonical SMILES for 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol is C[C@]12CCC3[C@H](C1CC[C@@H]2CCCCO)[C@H](OCCCN)C[C@@H]1CCCC[C@]31C.
What is the InChIKey of 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?
The InChIKey is XYXXPBRRAJGKOC-VMSSRAKWSA-N. The full InChI is InChI=1S/C26H47NO2/c1-25-13-5-3-9-20(25)18-23(29-17-7-15-27)24-21-11-10-19(8-4-6-16-28)26(21,2)14-12-22(24)25/h19-24,28H,3-18,27H2,1-2H3/t19-,20-,21?,22?,23+,24-,25-,26+/m0/s1.
What are the key properties of 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?
4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol has a molecular weight of 405.67 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol is sourced from PubChem (CID 166698786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).