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

C28H53N3O2 — CID 118332495

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine
SMILESC[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OCN)CC[C@]4(C)[C@H]3C[C@H](OCN)[C@]12C
InChIInChI=1S/C28H53N3O2/c1-19(7-6-14-31(4)5)23-10-11-24-22-9-8-20-15-21(32-17-29)12-13-27(20,2)25(22)16-26(33-18-30)28(23,24)3/h19-26H,6-18,29-30H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKeyNUWAMVXSKKYUAL-WCQCBKTDSA-N
MW463.75 g/mol
LogP4.84
Rot. Bonds9

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

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine (PubChem CID 118332495) has the molecular formula C28H53N3O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine
PubChem CID118332495
Molecular FormulaC28H53N3O2
Molecular Weight463.75 g/mol
Exact Mass463.41
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine
SMILESC[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OCN)CC[C@]4(C)[C@H]3C[C@H](OCN)[C@]12C
InChIInChI=1S/C28H53N3O2/c1-19(7-6-14-31(4)5)23-10-11-24-22-9-8-20-15-21(32-17-29)12-13-27(20,2)25(22)16-26(33-18-30)28(23,24)3/h19-26H,6-18,29-30H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKeyNUWAMVXSKKYUAL-WCQCBKTDSA-N
XLogP4.84
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(3R,12S)-3,12-bis(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]-N-methylpentan-1-amine
CID 70867879
(4R)-N,N-dimethyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(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]pentan-1-amine
CID 118332497
N-[(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,12-bis(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]pentyl]octan-1-amine
CID 90448217
N-[4-[(3R,12S,13R)-3,12-bis(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]pentyl]octan-1-amine
CID 71172732
(4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(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]pentan-1-amine
CID 126706741
3-[4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(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]pentoxy]propan-1-amine
CID 166858349
[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 99572701
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine
CID 166685269
4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(4-aminobutoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 166858292
N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 42616869
(4R)-N-benzyl-N-methyl-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 11050420
(4R)-4-[(3R,7R,9S,12S,14S,17R)-3,12-bis(2-aminoethoxy)-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]pentan-1-ol
CID 90448183

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine (CID 118332495) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine is C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OCN)CC[C@]4(C)[C@H]3C[C@H](OCN)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine?
The InChIKey is NUWAMVXSKKYUAL-WCQCBKTDSA-N. The full InChI is InChI=1S/C28H53N3O2/c1-19(7-6-14-31(4)5)23-10-11-24-22-9-8-20-15-21(32-17-29)12-13-27(20,2)25(22)16-26(33-18-30)28(23,24)3/h19-26H,6-18,29-30H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine?
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine has a molecular weight of 463.75 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine is sourced from PubChem (CID 118332495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).