methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate

C35H30O14 — CID 163005117

About methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate

methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate (PubChem CID 163005117) has the molecular formula C35H30O14 and a molecular weight of 674.61 g/mol. Its IUPAC name is methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate
• PubChem CID: 163005117
• Molecular Formula: C35H30O14
• Molecular Weight: 674.61 g/mol
• Exact Mass: 674.16
• IUPAC Name: methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate
• SMILES: COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1CC3(OC(C)=O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1OC(=O)CC1O[C@H]3C
• InChI: InChI=1S/C35H30O14/c1-10-20-13(5-14(46-10)7-18(37)45-4)6-16-23(29(20)40)28(39)15-9-35(16,49-12(3)36)27-22(15)31(42)24-25(33(27)44)32(43)26-21(30(24)41)11(2)47-17-8-19(38)48-34(17)26/h6,10-11,14-15,17,34,40-41,43H,5,7-9H2,1-4H3/t10-,11-,14+,15-,17?,34?,35?/m0/s1
• InChIKey: CKURDVLODFGORK-AGKXGPIISA-N
• XLogP: 3.17
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.61
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate?

The IUPAC name of methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate (CID 163005117) is methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate.

What is the SMILES notation for methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate?

The canonical SMILES for methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate is COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1CC3(OC(C)=O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1OC(=O)CC1O[C@H]3C.

What is the InChIKey of methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate?

The InChIKey is CKURDVLODFGORK-AGKXGPIISA-N. The full InChI is InChI=1S/C35H30O14/c1-10-20-13(5-14(46-10)7-18(37)45-4)6-16-23(29(20)40)28(39)15-9-35(16,49-12(3)36)27-22(15)31(42)24-25(33(27)44)32(43)26-21(30(24)41)11(2)47-17-8-19(38)48-34(17)26/h6,10-11,14-15,17,34,40-41,43H,5,7-9H2,1-4H3/t10-,11-,14+,15-,17?,34?,35?/m0/s1.

What are the key properties of methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate?

methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate has a molecular weight of 674.61 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate is sourced from PubChem (CID 163005117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).