5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide

C24H36N2O4 — CID 146601271

IUPAC5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide
SMILESCC(C)CCCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4C2(CCN3C)CC1O
InChIInChI=1S/C24H36N2O4/c1-15(2)5-4-6-22(29)25-19-13-24(30)21-11-16-7-8-17(27)12-18(16)23(24,14-20(19)28)9-10-26(21)3/h7-8,12,15,19-21,27-28,30H,4-6,9-11,13-14H2,1-3H3,(H,25,29)/t19-,20?,21+,23?,24+/m0/s1
InChIKeyJIFYKOOTOIENDB-ALMSAEIJSA-N
MW416.56 g/mol
LogP2.09
Rot. Bonds5

About 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide

5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide (PubChem CID 146601271) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide.

Molecular Properties

Compound Name5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide
PubChem CID146601271
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide
SMILESCC(C)CCCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4C2(CCN3C)CC1O
InChIInChI=1S/C24H36N2O4/c1-15(2)5-4-6-22(29)25-19-13-24(30)21-11-16-7-8-17(27)12-18(16)23(24,14-20(19)28)9-10-26(21)3/h7-8,12,15,19-21,27-28,30H,4-6,9-11,13-14H2,1-3H3,(H,25,29)/t19-,20?,21+,23?,24+/m0/s1
InChIKeyJIFYKOOTOIENDB-ALMSAEIJSA-N
XLogP2.09
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide?
The IUPAC name of 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide (CID 146601271) is 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide.
What is the SMILES notation for 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide?
The canonical SMILES for 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide is CC(C)CCCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4C2(CCN3C)CC1O.
What is the InChIKey of 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide?
The InChIKey is JIFYKOOTOIENDB-ALMSAEIJSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-15(2)5-4-6-22(29)25-19-13-24(30)21-11-16-7-8-17(27)12-18(16)23(24,14-20(19)28)9-10-26(21)3/h7-8,12,15,19-21,27-28,30H,4-6,9-11,13-14H2,1-3H3,(H,25,29)/t19-,20?,21+,23?,24+/m0/s1.
What are the key properties of 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide?
5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide has a molecular weight of 416.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide is sourced from PubChem (CID 146601271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).