(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine

C30H47NO — CID 174138157

IUPAC(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
SMILESCC[C@@H](NCc1ccccc1)C1CCC2[C@@H]3CC[C@@H]4C[C@@H](COC)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C30H47NO/c1-4-29(31-19-21-8-6-5-7-9-21)28-15-14-27-26-13-11-23-18-22(20-32-3)10-12-24(23)25(26)16-17-30(27,28)2/h5-9,22-29,31H,4,10-20H2,1-3H3/t22-,23+,24-,25?,26+,27?,28?,29+,30-/m0/s1
InChIKeyBEUGICSNUGAUMD-NWFDMOGISA-N
MW437.71 g/mol
LogP7.09
Rot. Bonds7

About (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine

(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine (PubChem CID 174138157) has the molecular formula C30H47NO and a molecular weight of 437.71 g/mol. Its IUPAC name is (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
PubChem CID174138157
Molecular FormulaC30H47NO
Molecular Weight437.71 g/mol
Exact Mass437.37
IUPAC Name(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
SMILESCC[C@@H](NCc1ccccc1)C1CCC2[C@@H]3CC[C@@H]4C[C@@H](COC)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C30H47NO/c1-4-29(31-19-21-8-6-5-7-9-21)28-15-14-27-26-13-11-23-18-22(20-32-3)10-12-24(23)25(26)16-17-30(27,28)2/h5-9,22-29,31H,4,10-20H2,1-3H3/t22-,23+,24-,25?,26+,27?,28?,29+,30-/m0/s1
InChIKeyBEUGICSNUGAUMD-NWFDMOGISA-N
XLogP7.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine with MolForge

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Related Compounds

N-benzyl-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 170288234
(1R)-1-[(3S,5R,8R,9R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
3-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
CID 174138374
1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 146659829
N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 174138031
2-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-1-oxo-3H-isoindole-5-carbonitrile
CID 174138073
5-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]pyridine-2-carbonitrile
CID 174138373
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-3-phenylmethoxy-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 155350082
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
ethane;(8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145443019
N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide
CID 174138035
3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163383778

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine?
The IUPAC name of (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine (CID 174138157) is (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine.
What is the SMILES notation for (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine?
The canonical SMILES for (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine is CC[C@@H](NCc1ccccc1)C1CCC2[C@@H]3CC[C@@H]4C[C@@H](COC)CC[C@@H]4C3CC[C@@]21C.
What is the InChIKey of (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine?
The InChIKey is BEUGICSNUGAUMD-NWFDMOGISA-N. The full InChI is InChI=1S/C30H47NO/c1-4-29(31-19-21-8-6-5-7-9-21)28-15-14-27-26-13-11-23-18-22(20-32-3)10-12-24(23)25(26)16-17-30(27,28)2/h5-9,22-29,31H,4,10-20H2,1-3H3/t22-,23+,24-,25?,26+,27?,28?,29+,30-/m0/s1.
What are the key properties of (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine?
(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine has a molecular weight of 437.71 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine is sourced from PubChem (CID 174138157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).