N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine

C33H62N4 — CID 56594126

IUPACN'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine
SMILESC[C@@H](NCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H62N4/c1-25(36-22-10-6-4-8-20-34)29-14-15-30-28-13-12-26-24-27(37-23-11-7-5-9-21-35)16-18-32(26,2)31(28)17-19-33(29,30)3/h24-25,27-31,36-37H,4-23,34-35H2,1-3H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1
InChIKeyWJWOEQVNBJYDRI-IJXDZZBXSA-N
MW514.89 g/mol
LogP6.54
Rot. Bonds15

About N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine

N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine (PubChem CID 56594126) has the molecular formula C33H62N4 and a molecular weight of 514.89 g/mol. Its IUPAC name is N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine
PubChem CID56594126
Molecular FormulaC33H62N4
Molecular Weight514.89 g/mol
Exact Mass514.50
IUPAC NameN'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine
SMILESC[C@@H](NCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H62N4/c1-25(36-22-10-6-4-8-20-34)29-14-15-30-28-13-12-26-24-27(37-23-11-7-5-9-21-35)16-18-32(26,2)31(28)17-19-33(29,30)3/h24-25,27-31,36-37H,4-23,34-35H2,1-3H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1
InChIKeyWJWOEQVNBJYDRI-IJXDZZBXSA-N
XLogP6.54
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine with MolForge

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Related Compounds

N'-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine
CID 24816413
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
CID 168883920
(3R,8S,9R,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 131632507
(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 159315670
2-[(13S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 130253718
(10R,13S,17S)-10,13-dimethyl-17-[1-[2-(methylamino)ethylamino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 59624970
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536
3-(4-aminobut-1-enyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430984
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-5-amino-2-(6-aminohexylamino)pentanoate;trihydrochloride
CID 169146462
17-[(2S)-1-bromopropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 176946191
(3S,7R,8S,9S,10R,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11330008

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine?
The IUPAC name of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine (CID 56594126) is N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine is C[C@@H](NCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine?
The InChIKey is WJWOEQVNBJYDRI-IJXDZZBXSA-N. The full InChI is InChI=1S/C33H62N4/c1-25(36-22-10-6-4-8-20-34)29-14-15-30-28-13-12-26-24-27(37-23-11-7-5-9-21-35)16-18-32(26,2)31(28)17-19-33(29,30)3/h24-25,27-31,36-37H,4-23,34-35H2,1-3H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1.
What are the key properties of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine?
N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine has a molecular weight of 514.89 g/mol, XLogP of 6.54, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(6-aminohexylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexane-1,6-diamine is sourced from PubChem (CID 56594126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).