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]butane-1,4-diamine

C31H56N2 — CID 24851191

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]butane-1,4-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
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/h11,22-23,25-29,33H,6-10,12-21,32H2,1-5H3/t23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyWPEZRTUHCJUFJO-BWVDWJPHSA-N
MW456.80 g/mol
LogP7.72
Rot. Bonds10

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]butane-1,4-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]butane-1,4-diamine (PubChem CID 24851191) has the molecular formula C31H56N2 and a molecular weight of 456.80 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]butane-1,4-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]butane-1,4-diamine
PubChem CID24851191
Molecular FormulaC31H56N2
Molecular Weight456.80 g/mol
Exact Mass456.44
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]butane-1,4-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
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/h11,22-23,25-29,33H,6-10,12-21,32H2,1-5H3/t23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyWPEZRTUHCJUFJO-BWVDWJPHSA-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,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]butane-1,4-diamine with MolForge

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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]butane-1,4-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]butane-1,4-diamine (CID 24851191) 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]butane-1,4-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]butane-1,4-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]butane-1,4-diamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCCN)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]butane-1,4-diamine?
The InChIKey is WPEZRTUHCJUFJO-BWVDWJPHSA-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/h11,22-23,25-29,33H,6-10,12-21,32H2,1-5H3/t23-,25+,26+,27-,28+,29+,30+,31-/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]butane-1,4-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]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,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]butane-1,4-diamine is sourced from PubChem (CID 24851191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).