[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C32H50N2O5 — CID 23635002

IUPAC[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C32H50N2O5/c1-18(2)27(38)33-24-12-13-31-16-32(31)23(11-10-22(31)28(24,5)17-35)29(6)14-21(39-20(4)36)26(19(3)34(8)9)30(29,7)15-25(32)37/h17-19,21-24,26H,10-16H2,1-9H3,(H,33,38)/t19-,21+,22-,23-,24-,26-,28-,29-,30+,31+,32-/m0/s1
InChIKeyBAOAQBCMDVDOOQ-MRFVJFJHSA-N
MW542.76 g/mol
LogP4.42
Rot. Bonds6

About [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 23635002) has the molecular formula C32H50N2O5 and a molecular weight of 542.76 g/mol. Its IUPAC name is [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID23635002
Molecular FormulaC32H50N2O5
Molecular Weight542.76 g/mol
Exact Mass542.37
IUPAC Name[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C32H50N2O5/c1-18(2)27(38)33-24-12-13-31-16-32(31)23(11-10-22(31)28(24,5)17-35)29(6)14-21(39-20(4)36)26(19(3)34(8)9)30(29,7)15-25(32)37/h17-19,21-24,26H,10-16H2,1-9H3,(H,33,38)/t19-,21+,22-,23-,24-,26-,28-,29-,30+,31+,32-/m0/s1
InChIKeyBAOAQBCMDVDOOQ-MRFVJFJHSA-N
XLogP4.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.76
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate with MolForge

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Related Compounds

Amine, 25a
CID 23636005
N-[(6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxopentacyclo[9.7.0.0;{1,3}.0;{3,8}.0;{12,16}]octadecan-6-yl]-2-methylpropanamide
CID 23635000
Amine, 25b
CID 23635256
N-3-isobutyrylcycloxobuxidine-F, 2
CID 21589093
N-[(6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 44435447
N-[(3R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 91482344
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,2,2-trifluoroacetamide
CID 53305893
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-fluoro-2-methylpropanamide
CID 53305894
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 53306053
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 53306054
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-6-[(2-fluoro-2-methylpropanoyl)amino]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 53306055
N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 23635126

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 23635002) is [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is BAOAQBCMDVDOOQ-MRFVJFJHSA-N. The full InChI is InChI=1S/C32H50N2O5/c1-18(2)27(38)33-24-12-13-31-16-32(31)23(11-10-22(31)28(24,5)17-35)29(6)14-21(39-20(4)36)26(19(3)34(8)9)30(29,7)15-25(32)37/h17-19,21-24,26H,10-16H2,1-9H3,(H,33,38)/t19-,21+,22-,23-,24-,26-,28-,29-,30+,31+,32-/m0/s1.
What are the key properties of [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 542.76 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 23635002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).