tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate

C23H33NO4 — CID 54538851

IUPACtert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]3CC(=O)C[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C23H33NO4/c1-21(2,3)28-20(27)24-13-16-17(23(5)9-6-14(25)11-19(23)24)7-8-22(4)12-15(26)10-18(16)22/h11,16-18H,6-10,12-13H2,1-5H3/t16-,17+,18+,22-,23-/m1/s1
InChIKeyZBRRWVWTOQGBHR-QCPUXGRMSA-N
MW387.52 g/mol
LogP4.50
Rot. Bonds

About tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate

tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate (PubChem CID 54538851) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
PubChem CID54538851
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Nametert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]3CC(=O)C[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C23H33NO4/c1-21(2,3)28-20(27)24-13-16-17(23(5)9-6-14(25)11-19(23)24)7-8-22(4)12-15(26)10-18(16)22/h11,16-18H,6-10,12-13H2,1-5H3/t16-,17+,18+,22-,23-/m1/s1
InChIKeyZBRRWVWTOQGBHR-QCPUXGRMSA-N
XLogP4.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate with MolForge

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Related Compounds

(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid
CID 10002048
tert-butyl (1S,3aS,3bS,9aR,9bS,11aS)-1-(9H-fluoren-9-ylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 54239351
tert-butyl (3aS,3bS,9aR,9bR,11aS)-1-(dipropylcarbamoylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 57302849
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
CID 67746554
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(3aS,3bS,9aR,9bR,11aR)-5,9a,11a-trimethyl-2-prop-2-enoxy-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
CID 57071839
2-[(1S,3aS,3bS,9aR,9bS,11aR)-5-tert-butyl-1-methoxycarbonyl-9a-methyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-11a-yl]acetic acid
CID 86749035
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate
CID 86641189
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 57057102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate (CID 54538851) is tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2[C@@H]3CC(=O)C[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate?
The InChIKey is ZBRRWVWTOQGBHR-QCPUXGRMSA-N. The full InChI is InChI=1S/C23H33NO4/c1-21(2,3)28-20(27)24-13-16-17(23(5)9-6-14(25)11-19(23)24)7-8-22(4)12-15(26)10-18(16)22/h11,16-18H,6-10,12-13H2,1-5H3/t16-,17+,18+,22-,23-/m1/s1.
What are the key properties of tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate?
tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate is sourced from PubChem (CID 54538851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).