[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium

C23H33N2O4+ — CID 88950247

IUPAC[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium
SMILESCC12CC(=O)CC[C@@]1(O)[C@H]([N+](C)(C)CC1CCC1)Cc1ccc(C(N)=O)c(O)c12
InChIInChI=1S/C23H32N2O4/c1-22-12-16(26)9-10-23(22,29)18(25(2,3)13-14-5-4-6-14)11-15-7-8-17(21(24)28)20(27)19(15)22/h7-8,14,18,29H,4-6,9-13H2,1-3H3,(H2-,24,27,28)/p+1/t18-,22?,23-/m1/s1
InChIKeyUUUQXYJIUKHOTK-GHVLARLOSA-O
MW401.53 g/mol
LogP2.03
Rot. Bonds4

About [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium

[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium (PubChem CID 88950247) has the molecular formula C23H33N2O4+ and a molecular weight of 401.53 g/mol. Its IUPAC name is [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium.

Molecular Properties

Compound Name[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium
PubChem CID88950247
Molecular FormulaC23H33N2O4+
Molecular Weight401.53 g/mol
Exact Mass401.24
IUPAC Name[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium
SMILESCC12CC(=O)CC[C@@]1(O)[C@H]([N+](C)(C)CC1CCC1)Cc1ccc(C(N)=O)c(O)c12
InChIInChI=1S/C23H32N2O4/c1-22-12-16(26)9-10-23(22,29)18(25(2,3)13-14-5-4-6-14)11-15-7-8-17(21(24)28)20(27)19(15)22/h7-8,14,18,29H,4-6,9-13H2,1-3H3,(H2-,24,27,28)/p+1/t18-,22?,23-/m1/s1
InChIKeyUUUQXYJIUKHOTK-GHVLARLOSA-O
XLogP2.03
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium?
The IUPAC name of [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium (CID 88950247) is [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium.
What is the SMILES notation for [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium?
The canonical SMILES for [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium is CC12CC(=O)CC[C@@]1(O)[C@H]([N+](C)(C)CC1CCC1)Cc1ccc(C(N)=O)c(O)c12.
What is the InChIKey of [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium?
The InChIKey is UUUQXYJIUKHOTK-GHVLARLOSA-O. The full InChI is InChI=1S/C23H32N2O4/c1-22-12-16(26)9-10-23(22,29)18(25(2,3)13-14-5-4-6-14)11-15-7-8-17(21(24)28)20(27)19(15)22/h7-8,14,18,29H,4-6,9-13H2,1-3H3,(H2-,24,27,28)/p+1/t18-,22?,23-/m1/s1.
What are the key properties of [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium?
[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium has a molecular weight of 401.53 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium is sourced from PubChem (CID 88950247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).