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

C26H39NO2 — CID 57104607

IUPAC(3aS,3bS,9aR,9bR,11aS)-4-(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[C@H]1[C@@H]1C(C(=O)CC3CCCCC3)N=C3CC(=O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C26H39NO2/c1-25-12-6-9-19(25)23-20(11-13-25)26(2)14-10-18(28)16-22(26)27-24(23)21(29)15-17-7-4-3-5-8-17/h17,19-20,23-24H,3-16H2,1-2H3/t19-,20+,23-,24?,25-,26+/m0/s1
InChIKeyIPBGLBQPSHGAGQ-MVJIMZNPSA-N
MW397.60 g/mol
LogP5.94
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aS)-4-(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)-4-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 57104607) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-4-(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)-4-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID57104607
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-4-(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[C@H]1[C@@H]1C(C(=O)CC3CCCCC3)N=C3CC(=O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C26H39NO2/c1-25-12-6-9-19(25)23-20(11-13-25)26(2)14-10-18(28)16-22(26)27-24(23)21(29)15-17-7-4-3-5-8-17/h17,19-20,23-24H,3-16H2,1-2H3/t19-,20+,23-,24?,25-,26+/m0/s1
InChIKeyIPBGLBQPSHGAGQ-MVJIMZNPSA-N
XLogP5.94
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 ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aS)-4-(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)-4-(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)-4-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 57104607) is (3aS,3bS,9aR,9bR,11aS)-4-(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)-4-(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)-4-(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[C@H]1[C@@H]1C(C(=O)CC3CCCCC3)N=C3CC(=O)CC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-4-(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 IPBGLBQPSHGAGQ-MVJIMZNPSA-N. The full InChI is InChI=1S/C26H39NO2/c1-25-12-6-9-19(25)23-20(11-13-25)26(2)14-10-18(28)16-22(26)27-24(23)21(29)15-17-7-4-3-5-8-17/h17,19-20,23-24H,3-16H2,1-2H3/t19-,20+,23-,24?,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-4-(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)-4-(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 5.94, 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)-4-(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 57104607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).