N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide

C28H46N2O2 — CID 38354593

IUPACN-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide
SMILESCN[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H]([C@@H](C)N(C)C(C)=O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@@H]2C1(C)C
InChIInChI=1S/C28H46N2O2/c1-17(30(8)18(2)31)25-23(32)16-28(6)22-11-10-21-19(9-12-24(29-7)26(21,3)4)15-20(22)13-14-27(25,28)5/h13,15,17,21-25,29,32H,9-12,14,16H2,1-8H3/t17-,21+,22+,23-,24+,25+,27-,28+/m1/s1
InChIKeyKHGMPIKCFBZSOQ-AZKJCFFKSA-N
MW442.69 g/mol
LogP4.94
Rot. Bonds3

About N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide

N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide (PubChem CID 38354593) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide
PubChem CID38354593
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC NameN-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide
SMILESCN[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H]([C@@H](C)N(C)C(C)=O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@@H]2C1(C)C
InChIInChI=1S/C28H46N2O2/c1-17(30(8)18(2)31)25-23(32)16-28(6)22-11-10-21-19(9-12-24(29-7)26(21,3)4)15-20(22)13-14-27(25,28)5/h13,15,17,21-25,29,32H,9-12,14,16H2,1-8H3/t17-,21+,22+,23-,24+,25+,27-,28+/m1/s1
InChIKeyKHGMPIKCFBZSOQ-AZKJCFFKSA-N
XLogP4.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide (CID 38354593) is N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide is CN[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H]([C@@H](C)N(C)C(C)=O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@@H]2C1(C)C.
What is the InChIKey of N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide?
The InChIKey is KHGMPIKCFBZSOQ-AZKJCFFKSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-17(30(8)18(2)31)25-23(32)16-28(6)22-11-10-21-19(9-12-24(29-7)26(21,3)4)15-20(22)13-14-27(25,28)5/h13,15,17,21-25,29,32H,9-12,14,16H2,1-8H3/t17-,21+,22+,23-,24+,25+,27-,28+/m1/s1.
What are the key properties of N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide?
N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide has a molecular weight of 442.69 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide is sourced from PubChem (CID 38354593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).