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

C23H35NO2 — CID 57129493

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCC(C)CC(=O)C1C(=O)CC[C@@]2(C)C1=NC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C23H35NO2/c1-14(2)12-19(26)20-18(25)8-11-23(4)17-7-10-22(3)9-5-6-16(22)15(17)13-24-21(20)23/h14-17,20H,5-13H2,1-4H3/t15-,16-,17+,20?,22-,23+/m0/s1
InChIKeyVUTGLYOGGQJUTD-PGEZVVESSA-N
MW357.54 g/mol
LogP4.87
Rot. Bonds3

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 57129493) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-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)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID57129493
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCC(C)CC(=O)C1C(=O)CC[C@@]2(C)C1=NC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C23H35NO2/c1-14(2)12-19(26)20-18(25)8-11-23(4)17-7-10-22(3)9-5-6-16(22)15(17)13-24-21(20)23/h14-17,20H,5-13H2,1-4H3/t15-,16-,17+,20?,22-,23+/m0/s1
InChIKeyVUTGLYOGGQJUTD-PGEZVVESSA-N
XLogP4.87
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-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)-9a,11a-dimethyl-6-(3-methylbutanoyl)-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)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 57129493) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-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)-9a,11a-dimethyl-6-(3-methylbutanoyl)-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)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is CC(C)CC(=O)C1C(=O)CC[C@@]2(C)C1=NC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is VUTGLYOGGQJUTD-PGEZVVESSA-N. The full InChI is InChI=1S/C23H35NO2/c1-14(2)12-19(26)20-18(25)8-11-23(4)17-7-10-22(3)9-5-6-16(22)15(17)13-24-21(20)23/h14-17,20H,5-13H2,1-4H3/t15-,16-,17+,20?,22-,23+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 357.54 g/mol, XLogP of 4.87, 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)-9a,11a-dimethyl-6-(3-methylbutanoyl)-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 57129493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).