5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C56H110N6O8Si — CID 123902531

IUPAC5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESCCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)NCCOCCOCCOCCNC(=O)CCCC[SiH2]C
InChIInChI=1S/C56H110N6O8Si/c1-6-7-8-9-10-12-29-62(54(64)61-28-35-66-37-39-67-38-36-65-34-27-60-52(63)19-11-13-40-71-5)30-14-18-44(2)47-20-21-48-53-49(43-51(56(47,48)4)70-33-17-26-59)55(3)23-22-46(68-31-15-24-57)41-45(55)42-50(53)69-32-16-25-58/h44-51,53H,6-43,57-59,71H2,1-5H3,(H,60,63)(H,61,64)/t44-,45+,46-,47-,48+,49+,50-,51+,53+,55+,56-/m1/s1
InChIKeyCOWQGRVXBXCWNJ-ACGMCLASSA-N
MW1023.62 g/mol
LogP7.83
Rot. Bonds41

About 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 123902531) has the molecular formula C56H110N6O8Si and a molecular weight of 1023.62 g/mol. Its IUPAC name is 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID123902531
Molecular FormulaC56H110N6O8Si
Molecular Weight1023.62 g/mol
Exact Mass1022.82
IUPAC Name5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESCCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)NCCOCCOCCOCCNC(=O)CCCC[SiH2]C
InChIInChI=1S/C56H110N6O8Si/c1-6-7-8-9-10-12-29-62(54(64)61-28-35-66-37-39-67-38-36-65-34-27-60-52(63)19-11-13-40-71-5)30-14-18-44(2)47-20-21-48-53-49(43-51(56(47,48)4)70-33-17-26-59)55(3)23-22-46(68-31-15-24-57)41-45(55)42-50(53)69-32-16-25-58/h44-51,53H,6-43,57-59,71H2,1-5H3,(H,60,63)(H,61,64)/t44-,45+,46-,47-,48+,49+,50-,51+,53+,55+,56-/m1/s1
InChIKeyCOWQGRVXBXCWNJ-ACGMCLASSA-N
XLogP7.83
TPSA194.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.62
LogP ≤ 57.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide with MolForge

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Related Compounds

5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 123571311
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159657585
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,7R,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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118900823
N-octyl-4-[(3R,7R,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]pentanamide
CID 122645809
N-octyl-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]prop-2-enamide
CID 130420681
N,N-dipentyl-4-[(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 126723221
N-octyl-6-sulfanyl-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]hexanamide
CID 118332510
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)-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
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
(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 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 123902531) is 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is CCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)NCCOCCOCCOCCNC(=O)CCCC[SiH2]C.
What is the InChIKey of 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is COWQGRVXBXCWNJ-ACGMCLASSA-N. The full InChI is InChI=1S/C56H110N6O8Si/c1-6-7-8-9-10-12-29-62(54(64)61-28-35-66-37-39-67-38-36-65-34-27-60-52(63)19-11-13-40-71-5)30-14-18-44(2)47-20-21-48-53-49(43-51(56(47,48)4)70-33-17-26-59)55(3)23-22-46(68-31-15-24-57)41-45(55)42-50(53)69-32-16-25-58/h44-51,53H,6-43,57-59,71H2,1-5H3,(H,60,63)(H,61,64)/t44-,45+,46-,47-,48+,49+,50-,51+,53+,55+,56-/m1/s1.
What are the key properties of 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1023.62 g/mol, XLogP of 7.83, 41 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsilyl-N-[2-[2-[2-[2-[[octyl-[(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]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 123902531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).