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]ethane-1,2-diamine

C29H52N2 — CID 24851395

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]ethane-1,2-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H52N2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,31H,6-8,10-19,30H2,1-5H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyHQNOVTVJJXVGAC-AXYOXNHISA-N
MW428.75 g/mol
LogP6.94
Rot. Bonds8

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]ethane-1,2-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]ethane-1,2-diamine (PubChem CID 24851395) has the molecular formula C29H52N2 and a molecular weight of 428.75 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]ethane-1,2-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]ethane-1,2-diamine
PubChem CID24851395
Molecular FormulaC29H52N2
Molecular Weight428.75 g/mol
Exact Mass428.41
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]ethane-1,2-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H52N2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,31H,6-8,10-19,30H2,1-5H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyHQNOVTVJJXVGAC-AXYOXNHISA-N
XLogP6.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]ethane-1,2-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]ethane-1,2-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]ethane-1,2-diamine (CID 24851395) 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]ethane-1,2-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]ethane-1,2-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]ethane-1,2-diamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCN)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]ethane-1,2-diamine?
The InChIKey is HQNOVTVJJXVGAC-AXYOXNHISA-N. The full InChI is InChI=1S/C29H52N2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,31H,6-8,10-19,30H2,1-5H3/t21-,23+,24+,25-,26+,27+,28+,29-/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]ethane-1,2-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]ethane-1,2-diamine has a molecular weight of 428.75 g/mol, XLogP of 6.94, 8 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]ethane-1,2-diamine is sourced from PubChem (CID 24851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).