N'-[(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]propane-1,3-diamine

C30H54N2 — CID 24851396

IUPACN'-[(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]propane-1,3-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H54N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,32H,6-9,11-20,31H2,1-5H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKeyOTWHNMNAWANFMF-OCBUSCMESA-N
MW442.78 g/mol
LogP7.33
Rot. Bonds9

About N'-[(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]propane-1,3-diamine

N'-[(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]propane-1,3-diamine (PubChem CID 24851396) has the molecular formula C30H54N2 and a molecular weight of 442.78 g/mol. Its IUPAC name is N'-[(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]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(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]propane-1,3-diamine
PubChem CID24851396
Molecular FormulaC30H54N2
Molecular Weight442.78 g/mol
Exact Mass442.43
IUPAC NameN'-[(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]propane-1,3-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H54N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,32H,6-9,11-20,31H2,1-5H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKeyOTWHNMNAWANFMF-OCBUSCMESA-N
XLogP7.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,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]propane-1,3-diamine with MolForge

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Related Compounds

Isoconessimine
CID 11772257
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 10668589
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
Kurchessine
CID 442979
(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134156035
(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(1-methyl-3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine
CID 11293552
(3R,5S,9R,10S,13R,14R,17R)-17-[(Z,2R)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-N,N,10,13-tetramethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 76320824
Plakinamine N
CID 101889800
Cholesterylamine
CID 91512
(3R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134157035
Conessimine
CID 12303831
(3beta,20S)-Pregn-5-ene-3,20-diamine
CID 92198

Frequently Asked Questions

What is the IUPAC name of N'-[(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]propane-1,3-diamine?
The IUPAC name of N'-[(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]propane-1,3-diamine (CID 24851396) is N'-[(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]propane-1,3-diamine.
What is the SMILES notation for N'-[(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]propane-1,3-diamine?
The canonical SMILES for N'-[(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]propane-1,3-diamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N'-[(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]propane-1,3-diamine?
The InChIKey is OTWHNMNAWANFMF-OCBUSCMESA-N. The full InChI is InChI=1S/C30H54N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,32H,6-9,11-20,31H2,1-5H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of N'-[(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]propane-1,3-diamine?
N'-[(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]propane-1,3-diamine has a molecular weight of 442.78 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(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]propane-1,3-diamine is sourced from PubChem (CID 24851396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).