sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C61H85NaO16 — CID 162126650

IUPACsodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.CC1=C2[C@@H](O)[C@H](O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.C[O-].[Na+]
InChIInChI=1S/C31H42O8.C29H40O7.CH3O.Na/c1-16-14-31(36)26(39-27(35)19-11-9-8-10-12-19)24-29(6)15-37-21(29)13-20(33)30(24,7)25(34)23(38-18(3)32)22(17(16)2)28(31,4)5;1-15-13-29(34)24(36-25(33)17-10-8-7-9-11-17)22-27(5)14-35-19(27)12-18(30)28(22,6)23(32)21(31)20(16(15)2)26(29,3)4;1-2;/h8-12,16,20-21,23-26,33-34,36H,13-15H2,1-7H3;7-11,15,18-19,21-24,30-32,34H,12-14H2,1-6H3;1H3;/q;;-1;+1/t16-,20-,21+,23+,24+,25-,26-,29+,30+,31+;15-,18-,19+,21+,22+,23-,24-,27+,28+,29+;;/m00../s1
InChIKeyZICUHNHBOYSOSV-MMHZCEHHSA-N
MW1097.32 g/mol
LogP2.26
Rot. Bonds5

About sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 162126650) has the molecular formula C61H85NaO16 and a molecular weight of 1097.32 g/mol. Its IUPAC name is sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Namesodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID162126650
Molecular FormulaC61H85NaO16
Molecular Weight1097.32 g/mol
Exact Mass1096.57
IUPAC Namesodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.CC1=C2[C@@H](O)[C@H](O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.C[O-].[Na+]
InChIInChI=1S/C31H42O8.C29H40O7.CH3O.Na/c1-16-14-31(36)26(39-27(35)19-11-9-8-10-12-19)24-29(6)15-37-21(29)13-20(33)30(24,7)25(34)23(38-18(3)32)22(17(16)2)28(31,4)5;1-15-13-29(34)24(36-25(33)17-10-8-7-9-11-17)22-27(5)14-35-19(27)12-18(30)28(22,6)23(32)21(31)20(16(15)2)26(29,3)4;1-2;/h8-12,16,20-21,23-26,33-34,36H,13-15H2,1-7H3;7-11,15,18-19,21-24,30-32,34H,12-14H2,1-6H3;1H3;/q;;-1;+1/t16-,20-,21+,23+,24+,25-,26-,29+,30+,31+;15-,18-,19+,21+,22+,23-,24-,27+,28+,29+;;/m00../s1
InChIKeyZICUHNHBOYSOSV-MMHZCEHHSA-N
XLogP2.26
TPSA262.03 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.32
LogP ≤ 52.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,15-diacetyloxy-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5316346
[(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174139598
[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 160943309
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129295407
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70958803
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59070583
[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
CID 160815181

Frequently Asked Questions

What is the IUPAC name of sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 162126650) is sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C2=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.CC1=C2[C@@H](O)[C@H](O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.C[O-].[Na+].
What is the InChIKey of sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is ZICUHNHBOYSOSV-MMHZCEHHSA-N. The full InChI is InChI=1S/C31H42O8.C29H40O7.CH3O.Na/c1-16-14-31(36)26(39-27(35)19-11-9-8-10-12-19)24-29(6)15-37-21(29)13-20(33)30(24,7)25(34)23(38-18(3)32)22(17(16)2)28(31,4)5;1-15-13-29(34)24(36-25(33)17-10-8-7-9-11-17)22-27(5)14-35-19(27)12-18(30)28(22,6)23(32)21(31)20(16(15)2)26(29,3)4;1-2;/h8-12,16,20-21,23-26,33-34,36H,13-15H2,1-7H3;7-11,15,18-19,21-24,30-32,34H,12-14H2,1-6H3;1H3;/q;;-1;+1/t16-,20-,21+,23+,24+,25-,26-,29+,30+,31+;15-,18-,19+,21+,22+,23-,24-,27+,28+,29+;;/m00../s1.
What are the key properties of sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1097.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 162126650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).