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

C36H70N4O4 — CID 166858349

IUPAC3-[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
SMILESCC(CCCOCCCN)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C36H70N4O4/c1-26(9-4-18-41-19-5-14-37)29-10-11-30-34-31(25-33(36(29,30)3)44-22-8-17-40)35(2)13-12-28(42-20-6-15-38)23-27(35)24-32(34)43-21-7-16-39/h26-34H,4-25,37-40H2,1-3H3/t26?,27?,28-,29?,30+,31+,32?,33+,34?,35+,36-/m1/s1
InChIKeyNRARCDPRCCLIMQ-IDVRRRKUSA-N
MW622.98 g/mol
LogP4.85
Rot. Bonds20

About 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

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 (PubChem CID 166858349) has the molecular formula C36H70N4O4 and a molecular weight of 622.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166858349
Molecular FormulaC36H70N4O4
Molecular Weight622.98 g/mol
Exact Mass622.54
IUPAC Name3-[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
SMILESCC(CCCOCCCN)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C36H70N4O4/c1-26(9-4-18-41-19-5-14-37)29-10-11-30-34-31(25-33(36(29,30)3)44-22-8-17-40)35(2)13-12-28(42-20-6-15-38)23-27(35)24-32(34)43-21-7-16-39/h26-34H,4-25,37-40H2,1-3H3/t26?,27?,28-,29?,30+,31+,32?,33+,34?,35+,36-/m1/s1
InChIKeyNRARCDPRCCLIMQ-IDVRRRKUSA-N
XLogP4.85
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.98
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-[[(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
(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,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
(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
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
(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
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
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
(2S)-2-[(3R,7R,9S,10S,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]propan-1-ol
CID 90448127
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCOCCCN)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.
What is the InChIKey of 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?
The InChIKey is NRARCDPRCCLIMQ-IDVRRRKUSA-N. The full InChI is InChI=1S/C36H70N4O4/c1-26(9-4-18-41-19-5-14-37)29-10-11-30-34-31(25-33(36(29,30)3)44-22-8-17-40)35(2)13-12-28(42-20-6-15-38)23-27(35)24-32(34)43-21-7-16-39/h26-34H,4-25,37-40H2,1-3H3/t26?,27?,28-,29?,30+,31+,32?,33+,34?,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.98 g/mol, XLogP of 4.85, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166858349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).