[(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C102H156O28 — CID 157183708

About [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

[(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 157183708) has the molecular formula C102H156O28 and a molecular weight of 1830.34 g/mol. Its IUPAC name is [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 157183708
• Molecular Formula: C102H156O28
• Molecular Weight: 1830.34 g/mol
• Exact Mass: 1829.08
• IUPAC Name: [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](C)[C@]3(O)C[C@H](OC(C)=O)C(C)=C1C3(C)C)[C@]1(C)CO[C@@H]1C[C@@H]2C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O
• InChI: InChI=1S/C27H42O7.C27H40O7.C26H40O8.C22H34O6/c2*1-13-10-19-25(8,12-32-19)22-15(3)27(31)11-18(33-16(4)28)14(2)20(24(27,6)7)21(34-17(5)29)23(30)26(13,22)9;1-12-16(33-14(3)27)10-26(31)13(2)21-24(7)11-32-18(24)9-17(29)25(21,8)22(30)20(34-15(4)28)19(12)23(26,5)6;1-10-12(23)8-22(27)11(2)17-20(5)9-28-14(20)7-13(24)21(17,6)18(26)16(25)15(10)19(22,3)4/h13,15,18-19,21-23,30-31H,10-12H2,1-9H3;13,15,18-19,21-22,31H,10-12H2,1-9H3;13,16-18,20-22,29-31H,9-11H2,1-8H3;11-14,16-17,23-25,27H,7-9H2,1-6H3/t13-,15-,18-,19+,21+,22+,23-,25+,26+,27+;13-,15-,18-,19+,21+,22+,25+,26+,27+;13-,16-,17-,18+,20+,21+,22-,24+,25+,26+;11-,12-,13-,14+,16+,17+,20+,21+,22+/m0000/s1
• InChIKey: AOWCZUIFGUIBBW-IATXTJHBSA-N
• XLogP: 10.35
• TPSA: 431.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.34
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The IUPAC name of [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 157183708) is [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

What is the SMILES notation for [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The canonical SMILES for [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](C)[C@]3(O)C[C@H](OC(C)=O)C(C)=C1C3(C)C)[C@]1(C)CO[C@@H]1C[C@@H]2C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.

What is the InChIKey of [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The InChIKey is AOWCZUIFGUIBBW-IATXTJHBSA-N. The full InChI is InChI=1S/C27H42O7.C27H40O7.C26H40O8.C22H34O6/c2*1-13-10-19-25(8,12-32-19)22-15(3)27(31)11-18(33-16(4)28)14(2)20(24(27,6)7)21(34-17(5)29)23(30)26(13,22)9;1-12-16(33-14(3)27)10-26(31)13(2)21-24(7)11-32-18(24)9-17(29)25(21,8)22(30)20(34-15(4)28)19(12)23(26,5)6;1-10-12(23)8-22(27)11(2)17-20(5)9-28-14(20)7-13(24)21(17,6)18(26)16(25)15(10)19(22,3)4/h13,15,18-19,21-23,30-31H,10-12H2,1-9H3;13,15,18-19,21-22,31H,10-12H2,1-9H3;13,16-18,20-22,29-31H,9-11H2,1-8H3;11-14,16-17,23-25,27H,7-9H2,1-6H3/t13-,15-,18-,19+,21+,22+,23-,25+,26+,27+;13-,15-,18-,19+,21+,22+,25+,26+,27+;13-,16-,17-,18+,20+,21+,22-,24+,25+,26+;11-,12-,13-,14+,16+,17+,20+,21+,22+/m0000/s1.

What are the key properties of [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

[(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 1830.34 g/mol, XLogP of 10.35, 6 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 157183708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).