[(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate

C39H41NO8 — CID 162829931

About [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate

[(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate (PubChem CID 162829931) has the molecular formula C39H41NO8 and a molecular weight of 651.76 g/mol. Its IUPAC name is [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate
• PubChem CID: 162829931
• Molecular Formula: C39H41NO8
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.28
• IUPAC Name: [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@H]2[C@@H]1C=C[C@H]1C#C[C@@H]3CCCC[C@@H]3Oc3cc(ccc3O)C[C@H]21
• InChI: InChI=1S/C39H41NO8/c1-23(41)46-35-21-34(28-19-32(43)38(44)37(20-28)45-16-14-24-5-4-15-40-22-24)48-39-29(35)12-11-26-9-10-27-6-2-3-7-33(27)47-36-18-25(17-30(26)39)8-13-31(36)42/h4-5,8,11-13,15,18-20,22,26-27,29-30,33-35,39,42-44H,2-3,6-7,14,16-17,21H2,1H3/t26-,27+,29-,30+,33+,34+,35-,39+/m1/s1
• InChIKey: ATALVPNSKABZOL-LXBMHCGLSA-N
• XLogP: 6.20
• TPSA: 127.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate?

The IUPAC name of [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate (CID 162829931) is [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate.

What is the SMILES notation for [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate?

The canonical SMILES for [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate is CC(=O)O[C@@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@H]2[C@@H]1C=C[C@H]1C#C[C@@H]3CCCC[C@@H]3Oc3cc(ccc3O)C[C@H]21.

What is the InChIKey of [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate?

The InChIKey is ATALVPNSKABZOL-LXBMHCGLSA-N. The full InChI is InChI=1S/C39H41NO8/c1-23(41)46-35-21-34(28-19-32(43)38(44)37(20-28)45-16-14-24-5-4-15-40-22-24)48-39-29(35)12-11-26-9-10-27-6-2-3-7-33(27)47-36-18-25(17-30(26)39)8-13-31(36)42/h4-5,8,11-13,15,18-20,22,26-27,29-30,33-35,39,42-44H,2-3,6-7,14,16-17,21H2,1H3/t26-,27+,29-,30+,33+,34+,35-,39+/m1/s1.

What are the key properties of [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate?

[(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate has a molecular weight of 651.76 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate is sourced from PubChem (CID 162829931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).