[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate

C33H52N2O5 — CID 23635497

IUPAC[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
SMILESCC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)C=O
InChIInChI=1S/C33H52N2O5/c1-10-19(2)30(39)34-28-14-11-22-15-23-25(13-12-24(22)31(28,5)18-36)32(6)17-27(40-21(4)37)29(20(3)35(8)9)33(32,7)16-26(23)38/h11,18-20,23-25,27-29H,10,12-17H2,1-9H3,(H,34,39)/t19-,20-,23+,24+,25+,27+,28-,29-,31-,32-,33+/m0/s1
InChIKeySAGVKLRPQOKSLD-NZSCVSKXSA-N
MW556.79 g/mol
LogP4.97
Rot. Bonds7

About [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate

[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate (PubChem CID 23635497) has the molecular formula C33H52N2O5 and a molecular weight of 556.79 g/mol. Its IUPAC name is [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
PubChem CID23635497
Molecular FormulaC33H52N2O5
Molecular Weight556.79 g/mol
Exact Mass556.39
IUPAC Name[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
SMILESCC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)C=O
InChIInChI=1S/C33H52N2O5/c1-10-19(2)30(39)34-28-14-11-22-15-23-25(13-12-24(22)31(28,5)18-36)32(6)17-27(40-21(4)37)29(20(3)35(8)9)33(32,7)16-26(23)38/h11,18-20,23-25,27-29H,10,12-17H2,1-9H3,(H,34,39)/t19-,20-,23+,24+,25+,27+,28-,29-,31-,32-,33+/m0/s1
InChIKeySAGVKLRPQOKSLD-NZSCVSKXSA-N
XLogP4.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.79
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The IUPAC name of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate (CID 23635497) is [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate.
What is the SMILES notation for [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The canonical SMILES for [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate is CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)C=O.
What is the InChIKey of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The InChIKey is SAGVKLRPQOKSLD-NZSCVSKXSA-N. The full InChI is InChI=1S/C33H52N2O5/c1-10-19(2)30(39)34-28-14-11-22-15-23-25(13-12-24(22)31(28,5)18-36)32(6)17-27(40-21(4)37)29(20(3)35(8)9)33(32,7)16-26(23)38/h11,18-20,23-25,27-29H,10,12-17H2,1-9H3,(H,34,39)/t19-,20-,23+,24+,25+,27+,28-,29-,31-,32-,33+/m0/s1.
What are the key properties of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate has a molecular weight of 556.79 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate is sourced from PubChem (CID 23635497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).