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

C38H73N3O2 — CID 90448217

IUPACN-[(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
SMILESCCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2C3CCC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C38H73N3O2/c1-5-6-7-8-9-10-23-41-24-11-14-29(2)33-17-18-34-32-16-15-30-27-31(42-25-12-21-39)19-20-37(30,3)35(32)28-36(38(33,34)4)43-26-13-22-40/h29-36,41H,5-28,39-40H2,1-4H3/t29-,30?,31-,32?,33-,34+,35+,36+,37+,38-/m1/s1
InChIKeyVOPMJJZKWFDLEC-KWZSEMOKSA-N
MW604.02 g/mol
LogP8.09
Rot. Bonds20

About 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

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 (PubChem CID 90448217) has the molecular formula C38H73N3O2 and a molecular weight of 604.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID90448217
Molecular FormulaC38H73N3O2
Molecular Weight604.02 g/mol
Exact Mass603.57
IUPAC NameN-[(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
SMILESCCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2C3CCC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C38H73N3O2/c1-5-6-7-8-9-10-23-41-24-11-14-29(2)33-17-18-34-32-16-15-30-27-31(42-25-12-21-39)19-20-37(30,3)35(32)28-36(38(33,34)4)43-26-13-22-40/h29-36,41H,5-28,39-40H2,1-4H3/t29-,30?,31-,32?,33-,34+,35+,36+,37+,38-/m1/s1
InChIKeyVOPMJJZKWFDLEC-KWZSEMOKSA-N
XLogP8.09
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[4-[(3R,5S,7R,8R,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]pentyl]undecan-1-amine
CID 121460317
N-[4-[(3R,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]pentyl]octan-1-amine
CID 162040280
(4R)-N-pentyl-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 122643918
N-[(4R)-4-[(3R,7R,9S,12S,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]pentyl]tridecan-1-amine
CID 126706893
N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]octan-1-amine
CID 129254458
N'-[(4R)-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]pentyl]propane-1,3-diamine
CID 122643915
4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid
CID 90448118
N'-[3-[[(4R)-4-[(3R,7R,12S,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]pentyl]amino]propyl]propane-1,3-diamine
CID 130420349
N'-[3-[[(4R)-4-[(3R,7R,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]pentyl]amino]propyl]propane-1,3-diamine
CID 71172088
N-[4-[(3R,7R,9S,10S,13R,14S)-3,7-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 155326724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2C3CCC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.
What is the InChIKey of 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?
The InChIKey is VOPMJJZKWFDLEC-KWZSEMOKSA-N. The full InChI is InChI=1S/C38H73N3O2/c1-5-6-7-8-9-10-23-41-24-11-14-29(2)33-17-18-34-32-16-15-30-27-31(42-25-12-21-39)19-20-37(30,3)35(32)28-36(38(33,34)4)43-26-13-22-40/h29-36,41H,5-28,39-40H2,1-4H3/t29-,30?,31-,32?,33-,34+,35+,36+,37+,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.02 g/mol, XLogP of 8.09, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90448217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).