[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate

C32H43NO10 — CID 59952184

IUPAC[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(O)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C
InChIInChI=1S/C32H43NO10/c1-15-19(43-28(39)24(36)23(33-17(3)34)18-10-8-7-9-11-18)13-32(41)27(38)25-30(6,20(35)12-21-31(25,40)14-42-21)26(37)16(2)22(15)29(32,4)5/h7-11,16,19-21,23-25,27,35-36,38,40-41H,12-14H2,1-6H3,(H,33,34)/t16-,19?,20?,21?,23?,24?,25?,27?,30-,31?,32?/m1/s1
InChIKeyYBTXUVOWLAMHNK-NSDMASSUSA-N
MW601.69 g/mol
LogP0.71
Rot. Bonds5

About [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate

[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate (PubChem CID 59952184) has the molecular formula C32H43NO10 and a molecular weight of 601.69 g/mol. Its IUPAC name is [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate
PubChem CID59952184
Molecular FormulaC32H43NO10
Molecular Weight601.69 g/mol
Exact Mass601.29
IUPAC Name[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(O)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C
InChIInChI=1S/C32H43NO10/c1-15-19(43-28(39)24(36)23(33-17(3)34)18-10-8-7-9-11-18)13-32(41)27(38)25-30(6,20(35)12-21-31(25,40)14-42-21)26(37)16(2)22(15)29(32,4)5/h7-11,16,19-21,23-25,27,35-36,38,40-41H,12-14H2,1-6H3,(H,33,34)/t16-,19?,20?,21?,23?,24?,25?,27?,30-,31?,32?/m1/s1
InChIKeyYBTXUVOWLAMHNK-NSDMASSUSA-N
XLogP0.71
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
CID 159842111
[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89458431
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-phenylbutanoate
CID 20673501
[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 161152748
[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate
CID 59898308
[(4S,10S)-15-[3-acetamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 161458171
actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59966603
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59060240
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
CID 59046361
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
CID 18710756
[(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158305559
[(1S,2R,3S,4R,7R,9S,10R,12R,15R)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124937983

Frequently Asked Questions

What is the IUPAC name of [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate (CID 59952184) is [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate is CC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(O)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C.
What is the InChIKey of [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is YBTXUVOWLAMHNK-NSDMASSUSA-N. The full InChI is InChI=1S/C32H43NO10/c1-15-19(43-28(39)24(36)23(33-17(3)34)18-10-8-7-9-11-18)13-32(41)27(38)25-30(6,20(35)12-21-31(25,40)14-42-21)26(37)16(2)22(15)29(32,4)5/h7-11,16,19-21,23-25,27,35-36,38,40-41H,12-14H2,1-6H3,(H,33,34)/t16-,19?,20?,21?,23?,24?,25?,27?,30-,31?,32?/m1/s1.
What are the key properties of [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate?
[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 601.69 g/mol, XLogP of 0.71, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 59952184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).