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

C37H70N4 — CID 56594128

IUPACN'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine
SMILESC[C@@H](NCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H70N4/c1-29(40-26-14-10-6-4-8-12-24-38)33-18-19-34-32-17-16-30-28-31(41-27-15-11-7-5-9-13-25-39)20-22-36(30,2)35(32)21-23-37(33,34)3/h28-29,31-35,40-41H,4-27,38-39H2,1-3H3/t29-,31+,32+,33-,34+,35+,36+,37-/m1/s1
InChIKeyRDMFXOSTIVUSSQ-FLRGOTCDSA-N
MW571.00 g/mol
LogP8.10
Rot. Bonds19

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

N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine (PubChem CID 56594128) has the molecular formula C37H70N4 and a molecular weight of 571.00 g/mol. Its IUPAC name is N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine
PubChem CID56594128
Molecular FormulaC37H70N4
Molecular Weight571.00 g/mol
Exact Mass570.56
IUPAC NameN'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine
SMILESC[C@@H](NCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H70N4/c1-29(40-26-14-10-6-4-8-12-24-38)33-18-19-34-32-17-16-30-28-31(41-27-15-11-7-5-9-13-25-39)20-22-36(30,2)35(32)21-23-37(33,34)3/h28-29,31-35,40-41H,4-27,38-39H2,1-3H3/t29-,31+,32+,33-,34+,35+,36+,37-/m1/s1
InChIKeyRDMFXOSTIVUSSQ-FLRGOTCDSA-N
XLogP8.10
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 58.10
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-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine?
The IUPAC name of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine (CID 56594128) is N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine.
What is the SMILES notation for N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine?
The canonical SMILES for N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine is C[C@@H](NCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCN)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-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine?
The InChIKey is RDMFXOSTIVUSSQ-FLRGOTCDSA-N. The full InChI is InChI=1S/C37H70N4/c1-29(40-26-14-10-6-4-8-12-24-38)33-18-19-34-32-17-16-30-28-31(41-27-15-11-7-5-9-13-25-39)20-22-36(30,2)35(32)21-23-37(33,34)3/h28-29,31-35,40-41H,4-27,38-39H2,1-3H3/t29-,31+,32+,33-,34+,35+,36+,37-/m1/s1.
What are the key properties of N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine?
N'-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine has a molecular weight of 571.00 g/mol, XLogP of 8.10, 19 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-(8-aminooctylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octane-1,8-diamine is sourced from PubChem (CID 56594128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).