2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide

C23H32N2O4 — CID 90255560

IUPAC2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O
InChIInChI=1S/C23H32N2O4/c1-14(2)13-24-21(28)9-16-11-23(29)20-8-15-4-5-17(26)10-18(15)22(23,12-19(16)27)6-7-25(20)3/h4-5,10,14,16,20,26,29H,6-9,11-13H2,1-3H3,(H,24,28)/t16-,20+,22+,23+/m0/s1
InChIKeyCUZMLGRZQOZVGB-DQOBCGMHSA-N
MW400.52 g/mol
LogP1.76
Rot. Bonds4

About 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide

2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide (PubChem CID 90255560) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide
PubChem CID90255560
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O
InChIInChI=1S/C23H32N2O4/c1-14(2)13-24-21(28)9-16-11-23(29)20-8-15-4-5-17(26)10-18(15)22(23,12-19(16)27)6-7-25(20)3/h4-5,10,14,16,20,26,29H,6-9,11-13H2,1-3H3,(H,24,28)/t16-,20+,22+,23+/m0/s1
InChIKeyCUZMLGRZQOZVGB-DQOBCGMHSA-N
XLogP1.76
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide (CID 90255560) is 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O.
What is the InChIKey of 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is CUZMLGRZQOZVGB-DQOBCGMHSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-14(2)13-24-21(28)9-16-11-23(29)20-8-15-4-5-17(26)10-18(15)22(23,12-19(16)27)6-7-25(20)3/h4-5,10,14,16,20,26,29H,6-9,11-13H2,1-3H3,(H,24,28)/t16-,20+,22+,23+/m0/s1.
What are the key properties of 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide?
2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 400.52 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 90255560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).