(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

C34H49NO2 — CID 57042855

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C(C)C)c1
InChIInChI=1S/C34H49NO2/c1-19(2)22-15-24(20(3)4)31(25(16-22)21(5)6)32(37)29-10-9-27-26-18-35-30-17-23(36)11-13-34(30,8)28(26)12-14-33(27,29)7/h15-16,19-21,26-29H,9-14,17-18H2,1-8H3/t26-,27-,28-,29+,33-,34+/m0/s1
InChIKeyXKIMCDKPGHWPEC-FUMCBKCWSA-N
MW503.77 g/mol
LogP8.51
Rot. Bonds5

About (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 57042855) has the molecular formula C34H49NO2 and a molecular weight of 503.77 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID57042855
Molecular FormulaC34H49NO2
Molecular Weight503.77 g/mol
Exact Mass503.38
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C(C)C)c1
InChIInChI=1S/C34H49NO2/c1-19(2)22-15-24(20(3)4)31(25(16-22)21(5)6)32(37)29-10-9-27-26-18-35-30-17-23(36)11-13-34(30,8)28(26)12-14-33(27,29)7/h15-16,19-21,26-29H,9-14,17-18H2,1-8H3/t26-,27-,28-,29+,33-,34+/m0/s1
InChIKeyXKIMCDKPGHWPEC-FUMCBKCWSA-N
XLogP8.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 57067465
(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 56978958
(3aS,3bS,9aR,9bR,11aS)-N-(3-chloro-2-methylpropyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 57221487
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 54009845
(1S,3aS,3bS,9aR,9bS,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 91932371
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione
CID 57249036
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 91145732
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11280982
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67615257

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 57042855) is (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C(C)C)c1.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is XKIMCDKPGHWPEC-FUMCBKCWSA-N. The full InChI is InChI=1S/C34H49NO2/c1-19(2)22-15-24(20(3)4)31(25(16-22)21(5)6)32(37)29-10-9-27-26-18-35-30-17-23(36)11-13-34(30,8)28(26)12-14-33(27,29)7/h15-16,19-21,26-29H,9-14,17-18H2,1-8H3/t26-,27-,28-,29+,33-,34+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 503.77 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 57042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).