(1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid

C25H35NO5 — CID 67640633

IUPAC(1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)(C)C)C4=CC(=O)C=C(C(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H35NO5/c1-23(2,3)26-13-15-16-7-8-18(22(30)31-6)24(16,4)10-9-17(15)25(5)19(21(28)29)11-14(27)12-20(25)26/h11-12,15-18H,7-10,13H2,1-6H3,(H,28,29)/t15-,16-,17-,18+,24-,25-/m0/s1
InChIKeyFNNGBYPYQKTHLS-FSBBDILXSA-N
MW429.56 g/mol
LogP3.82
Rot. Bonds2

About (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid

(1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid (PubChem CID 67640633) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid
PubChem CID67640633
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)(C)C)C4=CC(=O)C=C(C(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H35NO5/c1-23(2,3)26-13-15-16-7-8-18(22(30)31-6)24(16,4)10-9-17(15)25(5)19(21(28)29)11-14(27)12-20(25)26/h11-12,15-18H,7-10,13H2,1-6H3,(H,28,29)/t15-,16-,17-,18+,24-,25-/m0/s1
InChIKeyFNNGBYPYQKTHLS-FSBBDILXSA-N
XLogP3.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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,17S)-17-ethyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 123846251
methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 85101490
methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 58752667
methyl (1R,3aR,3bR,5aS,9aS,9bR,11aR)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 164662553
(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
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
ethane;methane;methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 143046977
methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 54122168
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
methyl (5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028363

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid?
The IUPAC name of (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid (CID 67640633) is (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid.
What is the SMILES notation for (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid?
The canonical SMILES for (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid is COC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)(C)C)C4=CC(=O)C=C(C(=O)O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid?
The InChIKey is FNNGBYPYQKTHLS-FSBBDILXSA-N. The full InChI is InChI=1S/C25H35NO5/c1-23(2,3)26-13-15-16-7-8-18(22(30)31-6)24(16,4)10-9-17(15)25(5)19(21(28)29)11-14(27)12-20(25)26/h11-12,15-18H,7-10,13H2,1-6H3,(H,28,29)/t15-,16-,17-,18+,24-,25-/m0/s1.
What are the key properties of (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid?
(1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aS,9bS,11aS)-5-tert-butyl-1-methoxycarbonyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,9b,10,11-octahydro-1H-cyclopenta[i]phenanthridine-9-carboxylic acid is sourced from PubChem (CID 67640633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).