[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C44H63NO18 — CID 59971296

IUPAC[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(OC(=O)COC4OC(CO)C(O)C(O)C4CO)CC4OCC4(O)C3[C@H](C)C(O)(CC1OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C44H63NO18/c1-20-24(60-37(54)34(52)30(22-12-10-9-11-13-22)45-39(55)63-40(3,4)5)15-44(57)21(2)35-42(8,36(53)33(51)29(20)41(44,6)7)26(14-27-43(35,56)19-59-27)62-28(48)18-58-38-23(16-46)31(49)32(50)25(17-47)61-38/h9-13,21,23-27,30-35,38,46-47,49-52,56-57H,14-19H2,1-8H3,(H,45,55)/t21-,23?,24?,25?,26?,27?,30?,31?,32?,33?,34?,35?,38?,42+,43?,44?/m0/s1
InChIKeyBMOXXWXUCNLABT-UUAMUJDGSA-N
MW893.98 g/mol
LogP-0.29
Rot. Bonds11

About [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 59971296) has the molecular formula C44H63NO18 and a molecular weight of 893.98 g/mol. Its IUPAC name is [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID59971296
Molecular FormulaC44H63NO18
Molecular Weight893.98 g/mol
Exact Mass893.40
IUPAC Name[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(OC(=O)COC4OC(CO)C(O)C(O)C4CO)CC4OCC4(O)C3[C@H](C)C(O)(CC1OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C44H63NO18/c1-20-24(60-37(54)34(52)30(22-12-10-9-11-13-22)45-39(55)63-40(3,4)5)15-44(57)21(2)35-42(8,36(53)33(51)29(20)41(44,6)7)26(14-27-43(35,56)19-59-27)62-28(48)18-58-38-23(16-46)31(49)32(50)25(17-47)61-38/h9-13,21,23-27,30-35,38,46-47,49-52,56-57H,14-19H2,1-8H3,(H,45,55)/t21-,23?,24?,25?,26?,27?,30?,31?,32?,33?,34?,35?,38?,42+,43?,44?/m0/s1
InChIKeyBMOXXWXUCNLABT-UUAMUJDGSA-N
XLogP-0.29
TPSA297.53 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.98
LogP ≤ 5-0.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971293
actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971267
actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59911508
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
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-(5-methyl-4-oxohexanoyl)oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 176855852
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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168736554
CID 160843525
CID 160843525
2-[[2-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl]oxy]-2-oxoethyl]-methylamino]acetic acid
CID 176855899
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71052613
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate
CID 59875705

Frequently Asked Questions

What is the IUPAC name of [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 59971296) is [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC1=C2C(O)C(=O)[C@]3(C)C(OC(=O)COC4OC(CO)C(O)C(O)C4CO)CC4OCC4(O)C3[C@H](C)C(O)(CC1OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C.
What is the InChIKey of [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is BMOXXWXUCNLABT-UUAMUJDGSA-N. The full InChI is InChI=1S/C44H63NO18/c1-20-24(60-37(54)34(52)30(22-12-10-9-11-13-22)45-39(55)63-40(3,4)5)15-44(57)21(2)35-42(8,36(53)33(51)29(20)41(44,6)7)26(14-27-43(35,56)19-59-27)62-28(48)18-58-38-23(16-46)31(49)32(50)25(17-47)61-38/h9-13,21,23-27,30-35,38,46-47,49-52,56-57H,14-19H2,1-8H3,(H,45,55)/t21-,23?,24?,25?,26?,27?,30?,31?,32?,33?,34?,35?,38?,42+,43?,44?/m0/s1.
What are the key properties of [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 893.98 g/mol, XLogP of -0.29, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 59971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).