(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

C24H43NO — CID 145089824

IUPAC(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
SMILESCC12CCC3C(C(O)CC4(C)CCCCC34C)C1CCC2CCCCN
InChIInChI=1S/C24H43NO/c1-22-12-5-6-13-24(22,3)19-11-14-23(2)17(8-4-7-15-25)9-10-18(23)21(19)20(26)16-22/h17-21,26H,4-16,25H2,1-3H3
InChIKeyOZYMPSNSOCOECX-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.53
Rot. Bonds4

About (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

(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 (PubChem CID 145089824) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145089824
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name(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
SMILESCC12CCC3C(C(O)CC4(C)CCCCC34C)C1CCC2CCCCN
InChIInChI=1S/C24H43NO/c1-22-12-5-6-13-24(22,3)19-11-14-23(2)17(8-4-7-15-25)9-10-18(23)21(19)20(26)16-22/h17-21,26H,4-16,25H2,1-3H3
InChIKeyOZYMPSNSOCOECX-UHFFFAOYSA-N
XLogP5.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-[(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
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
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
ethane;3-(4-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)propan-1-amine
CID 153399248
4-(7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 169174923
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
4-(6,7-dihydroxy-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 144848710
2-[2-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]propanedioic acid
CID 145414556
4-[(6R,7R,9S)-6,7-dihydroxy-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 142492674
ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 145177914

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12CCC3C(C(O)CC4(C)CCCCC34C)C1CCC2CCCCN.
What is the InChIKey of (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?
The InChIKey is OZYMPSNSOCOECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO/c1-22-12-5-6-13-24(22,3)19-11-14-23(2)17(8-4-7-15-25)9-10-18(23)21(19)20(26)16-22/h17-21,26H,4-16,25H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 361.61 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145089824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).