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

C31H56N2 — CID 24816413

IUPACN'-[(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
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CCC4=C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H56N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h21-23,25-29,33H,6-20,32H2,1-5H3/t23-,25+,26?,27?,28?,29?,30+,31-/m1/s1
InChIKeyDFCJPXSNVVSICP-WZTTUODTSA-N
MW456.80 g/mol
LogP7.72
Rot. Bonds10

About 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

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 (PubChem CID 24816413) has the molecular formula C31H56N2 and a molecular weight of 456.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID24816413
Molecular FormulaC31H56N2
Molecular Weight456.80 g/mol
Exact Mass456.44
IUPAC NameN'-[(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
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CCC4=C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H56N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h21-23,25-29,33H,6-20,32H2,1-5H3/t23-,25+,26?,27?,28?,29?,30+,31-/m1/s1
InChIKeyDFCJPXSNVVSICP-WZTTUODTSA-N
XLogP7.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 57.72
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,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 with MolForge

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Related Compounds

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
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
(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
(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
(3S,8S,9S,10R,13R,14S,17R)-3-azido-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 100947341
(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]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 99569636
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154792809
(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
(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67070175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@@H](C)C1CCC2C3CCC4=C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is DFCJPXSNVVSICP-WZTTUODTSA-N. The full InChI is InChI=1S/C31H56N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h21-23,25-29,33H,6-20,32H2,1-5H3/t23-,25+,26?,27?,28?,29?,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.80 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24816413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).