(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

C26H39NO2 — CID 56978958

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESC[C@]12CCC(=O)CC1=NC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)CC3CCCCC3)CC[C@@H]12
InChIInChI=1S/C26H39NO2/c1-25-13-11-21-19(16-27-24-15-18(28)10-12-26(21,24)2)20(25)8-9-22(25)23(29)14-17-6-4-3-5-7-17/h17,19-22H,3-16H2,1-2H3/t19-,20-,21+,22?,25-,26+/m0/s1
InChIKeyLEMQLNPVSLGYGZ-UZOHCYRNSA-N
MW397.60 g/mol
LogP5.80
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 56978958) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID56978958
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESC[C@]12CCC(=O)CC1=NC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)CC3CCCCC3)CC[C@@H]12
InChIInChI=1S/C26H39NO2/c1-25-13-11-21-19(16-27-24-15-18(28)10-12-26(21,24)2)20(25)8-9-22(25)23(29)14-17-6-4-3-5-7-17/h17,19-22H,3-16H2,1-2H3/t19-,20-,21+,22?,25-,26+/m0/s1
InChIKeyLEMQLNPVSLGYGZ-UZOHCYRNSA-N
XLogP5.80
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 56978958) is (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is C[C@]12CCC(=O)CC1=NC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)CC3CCCCC3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is LEMQLNPVSLGYGZ-UZOHCYRNSA-N. The full InChI is InChI=1S/C26H39NO2/c1-25-13-11-21-19(16-27-24-15-18(28)10-12-26(21,24)2)20(25)8-9-22(25)23(29)14-17-6-4-3-5-7-17/h17,19-22H,3-16H2,1-2H3/t19-,20-,21+,22?,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 397.60 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 56978958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).