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

C41H79N3O4 — CID 155326913

IUPAC3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
SMILESCCCCCCCCOCCCC(C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C
InChIInChI=1S/C41H79N3O4/c1-5-6-7-8-9-10-23-45-24-11-15-31(2)34-16-17-35-39-36(30-38(41(34,35)4)48-27-14-22-44)40(3)19-18-33(46-25-12-20-42)28-32(40)29-37(39)47-26-13-21-43/h31-39H,5-30,42-44H2,1-4H3/t31?,32?,33-,34?,35+,36+,37?,38+,39?,40?,41?/m1/s1
InChIKeyDXVFRQTYXVALCN-JXSONPGISA-N
MW678.10 g/mol
LogP7.86
Rot. Bonds24

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

3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine (PubChem CID 155326913) has the molecular formula C41H79N3O4 and a molecular weight of 678.10 g/mol. Its IUPAC name is 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine.

Molecular Properties

Compound Name3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
PubChem CID155326913
Molecular FormulaC41H79N3O4
Molecular Weight678.10 g/mol
Exact Mass677.61
IUPAC Name3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
SMILESCCCCCCCCOCCCC(C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C
InChIInChI=1S/C41H79N3O4/c1-5-6-7-8-9-10-23-45-24-11-15-31(2)34-16-17-35-39-36(30-38(41(34,35)4)48-27-14-22-44)40(3)19-18-33(46-25-12-20-42)28-32(40)29-37(39)47-26-13-21-43/h31-39H,5-30,42-44H2,1-4H3/t31?,32?,33-,34?,35+,36+,37?,38+,39?,40?,41?/m1/s1
InChIKeyDXVFRQTYXVALCN-JXSONPGISA-N
XLogP7.86
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.10
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[(3R,7R,9S,10S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-propoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 126706905
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
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-[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
(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
(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
(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
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'-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?
The IUPAC name of 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine (CID 155326913) is 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine.
What is the SMILES notation for 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?
The canonical SMILES for 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine is CCCCCCCCOCCCC(C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C.
What is the InChIKey of 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?
The InChIKey is DXVFRQTYXVALCN-JXSONPGISA-N. The full InChI is InChI=1S/C41H79N3O4/c1-5-6-7-8-9-10-23-45-24-11-15-31(2)34-16-17-35-39-36(30-38(41(34,35)4)48-27-14-22-44)40(3)19-18-33(46-25-12-20-42)28-32(40)29-37(39)47-26-13-21-43/h31-39H,5-30,42-44H2,1-4H3/t31?,32?,33-,34?,35+,36+,37?,38+,39?,40?,41?/m1/s1.
What are the key properties of 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?
3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine has a molecular weight of 678.10 g/mol, XLogP of 7.86, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine is sourced from PubChem (CID 155326913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).