(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

C22H33NO2 — CID 57071839

IUPAC(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
SMILESC=CCOC1C[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C22H33NO2/c1-5-10-25-16-12-19-17-14-23(4)20-11-15(24)6-9-22(20,3)18(17)7-8-21(19,2)13-16/h5,11,16-19H,1,6-10,12-14H2,2-4H3/t16?,17-,18-,19+,21-,22-/m1/s1
InChIKeyFUTJDAAASYWQHR-LZOMAKMOSA-N
MW343.51 g/mol
LogP4.20
Rot. Bonds3

About (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

(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 (PubChem CID 57071839) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57071839
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(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
SMILESC=CCOC1C[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C22H33NO2/c1-5-10-25-16-12-19-17-14-23(4)20-11-15(24)6-9-22(20,3)18(17)7-8-21(19,2)13-16/h5,11,16-19H,1,6-10,12-14H2,2-4H3/t16?,17-,18-,19+,21-,22-/m1/s1
InChIKeyFUTJDAAASYWQHR-LZOMAKMOSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
CID 57191609
[(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
(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
(3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
CID 57296193
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
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one
CID 139065420
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 56993034
(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,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
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18331115

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOC1C[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of (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?
The InChIKey is FUTJDAAASYWQHR-LZOMAKMOSA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-10-25-16-12-19-17-14-23(4)20-11-15(24)6-9-22(20,3)18(17)7-8-21(19,2)13-16/h5,11,16-19H,1,6-10,12-14H2,2-4H3/t16?,17-,18-,19+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.51 g/mol, XLogP of 4.20, 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,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 is sourced from PubChem (CID 57071839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).