(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide

C28H45NO2 — CID 177376313

IUPAC(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide
SMILESCNC(=O)[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H45NO2/c1-18(7-6-8-19(2)26(31)29-5)23-11-12-24-22-10-9-20-17-21(30)13-15-27(20,3)25(22)14-16-28(23,24)4/h10,18-20,23-25H,6-9,11-17H2,1-5H3,(H,29,31)/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1
InChIKeyUFUQITHJXSTWRA-IQJMWHLXSA-N
MW427.67 g/mol
LogP6.32
Rot. Bonds6

About (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide

(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide (PubChem CID 177376313) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide.

Molecular Properties

Compound Name(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide
PubChem CID177376313
Molecular FormulaC28H45NO2
Molecular Weight427.67 g/mol
Exact Mass427.35
IUPAC Name(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide
SMILESCNC(=O)[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H45NO2/c1-18(7-6-8-19(2)26(31)29-5)23-11-12-24-22-10-9-20-17-21(30)13-15-27(20,3)25(22)14-16-28(23,24)4/h10,18-20,23-25H,6-9,11-17H2,1-5H3,(H,29,31)/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1
InChIKeyUFUQITHJXSTWRA-IQJMWHLXSA-N
XLogP6.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide?
The IUPAC name of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide (CID 177376313) is (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide.
What is the SMILES notation for (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide?
The canonical SMILES for (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide is CNC(=O)[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide?
The InChIKey is UFUQITHJXSTWRA-IQJMWHLXSA-N. The full InChI is InChI=1S/C28H45NO2/c1-18(7-6-8-19(2)26(31)29-5)23-11-12-24-22-10-9-20-17-21(30)13-15-27(20,3)25(22)14-16-28(23,24)4/h10,18-20,23-25H,6-9,11-17H2,1-5H3,(H,29,31)/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1.
What are the key properties of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide?
(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide has a molecular weight of 427.67 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide is sourced from PubChem (CID 177376313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).