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

C36H69N3O4 — CID 166858292

IUPAC4-[(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
SMILESCC(CCCO)C1CC[C@H]2C3C(OCCCCN)CC4C[C@H](OCCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCCN)[C@]12C
InChIInChI=1S/C36H69N3O4/c1-26(11-10-19-40)29-12-13-30-34-31(25-33(36(29,30)3)43-22-9-6-18-39)35(2)15-14-28(41-20-7-4-16-37)23-27(35)24-32(34)42-21-8-5-17-38/h26-34,40H,4-25,37-39H2,1-3H3/t26?,27?,28-,29?,30+,31+,32?,33+,34?,35+,36-/m1/s1
InChIKeyBUSPEHKWYJGUGQ-IDVRRRKUSA-N
MW607.97 g/mol
LogP5.65
Rot. Bonds19

About 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

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 (PubChem CID 166858292) has the molecular formula C36H69N3O4 and a molecular weight of 607.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID166858292
Molecular FormulaC36H69N3O4
Molecular Weight607.97 g/mol
Exact Mass607.53
IUPAC Name4-[(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
SMILESCC(CCCO)C1CC[C@H]2C3C(OCCCCN)CC4C[C@H](OCCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCCN)[C@]12C
InChIInChI=1S/C36H69N3O4/c1-26(11-10-19-40)29-12-13-30-34-31(25-33(36(29,30)3)43-22-9-6-18-39)35(2)15-14-28(41-20-7-4-16-37)23-27(35)24-32(34)42-21-8-5-17-38/h26-34,40H,4-25,37-39H2,1-3H3/t26?,27?,28-,29?,30+,31+,32?,33+,34?,35+,36-/m1/s1
InChIKeyBUSPEHKWYJGUGQ-IDVRRRKUSA-N
XLogP5.65
TPSA125.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.97
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
(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,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
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
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
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
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
N-methyl-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]pentanamide
CID 139372820
2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
CID 118241388

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCO)C1CC[C@H]2C3C(OCCCCN)CC4C[C@H](OCCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCCN)[C@]12C.
What is the InChIKey of 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?
The InChIKey is BUSPEHKWYJGUGQ-IDVRRRKUSA-N. The full InChI is InChI=1S/C36H69N3O4/c1-26(11-10-19-40)29-12-13-30-34-31(25-33(36(29,30)3)43-22-9-6-18-39)35(2)15-14-28(41-20-7-4-16-37)23-27(35)24-32(34)42-21-8-5-17-38/h26-34,40H,4-25,37-39H2,1-3H3/t26?,27?,28-,29?,30+,31+,32?,33+,34?,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.97 g/mol, XLogP of 5.65, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166858292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).