N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine

C25H41N3O — CID 18638574

IUPACN'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCNCCCN)CC[C@@H]12
InChIInChI=1S/C25H41N3O/c1-25-12-11-21-20-8-6-19(29-2)17-18(20)5-7-22(21)23(25)9-10-24(25)28-16-4-15-27-14-3-13-26/h6,8,17,21-24,27-28H,3-5,7,9-16,26H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyGHQJKFNXKSAVKA-VAFBSOEGSA-N
MW399.62 g/mol
LogP3.84
Rot. Bonds9

About N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine

N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine (PubChem CID 18638574) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine
PubChem CID18638574
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC NameN'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCNCCCN)CC[C@@H]12
InChIInChI=1S/C25H41N3O/c1-25-12-11-21-20-8-6-19(29-2)17-18(20)5-7-22(21)23(25)9-10-24(25)28-16-4-15-27-14-3-13-26/h6,8,17,21-24,27-28H,3-5,7,9-16,26H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyGHQJKFNXKSAVKA-VAFBSOEGSA-N
XLogP3.84
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine with MolForge

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Related Compounds

N-(3-aminopropyl)-N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]butane-1,4-diamine
CID 67847858
1-[6-[[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrolidine-2,5-dione
CID 146157168
2-[[[(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]methyl]phenol
CID 67507282
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
CID 67847867
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine
CID 18654149
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine (CID 18638574) is N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCNCCCN)CC[C@@H]12.
What is the InChIKey of N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine?
The InChIKey is GHQJKFNXKSAVKA-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H41N3O/c1-25-12-11-21-20-8-6-19(29-2)17-18(20)5-7-22(21)23(25)9-10-24(25)28-16-4-15-27-14-3-13-26/h6,8,17,21-24,27-28H,3-5,7,9-16,26H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine?
N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine has a molecular weight of 399.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine is sourced from PubChem (CID 18638574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).