[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate

About [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate

[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate (PubChem CID 163100617) has the molecular formula C37H45NO9S2 and a molecular weight of 711.90 g/mol. Its IUPAC name is [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate.

Molecular Properties

Compound Name	[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate
PubChem CID	163100617
Molecular Formula	C37H45NO9S2
Molecular Weight	711.90 g/mol
Exact Mass	711.25
IUPAC Name	[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate
SMILES	CC(=O)O[C@@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@H]2CSSC[C@@]3(CO)CCC[C@H](C3)Oc3cc(ccc3O)C2)C1
InChI	InChI=1S/C37H45NO9S2/c1-23(40)45-29-16-32(26-14-31(42)36(43)35(15-26)44-11-8-24-4-3-10-38-19-24)47-33(17-29)27-12-25-6-7-30(41)34(13-25)46-28-5-2-9-37(18-28,21-39)22-49-48-20-27/h3-4,6-7,10,13-15,19,27-29,32-33,39,41-43H,2,5,8-9,11-12,16-18,20-22H2,1H3/t27-,28-,29-,32+,33-,37+/m1/s1
InChIKey	VVIBUPALDZALMU-BYLAPUSISA-N
XLogP	6.53
TPSA	147.80 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate?

The IUPAC name of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate (CID 163100617) is [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate.

What is the SMILES notation for [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate?

The canonical SMILES for [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@H]2CSSC[C@@]3(CO)CCC[C@H](C3)Oc3cc(ccc3O)C2)C1.

What is the InChIKey of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate?

The InChIKey is VVIBUPALDZALMU-BYLAPUSISA-N. The full InChI is InChI=1S/C37H45NO9S2/c1-23(40)45-29-16-32(26-14-31(42)36(43)35(15-26)44-11-8-24-4-3-10-38-19-24)47-33(17-29)27-12-25-6-7-30(41)34(13-25)46-28-5-2-9-37(18-28,21-39)22-49-48-20-27/h3-4,6-7,10,13-15,19,27-29,32-33,39,41-43H,2,5,8-9,11-12,16-18,20-22H2,1H3/t27-,28-,29-,32+,33-,37+/m1/s1.

What are the key properties of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate?

[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate has a molecular weight of 711.90 g/mol, XLogP of 6.53, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate is sourced from PubChem (CID 163100617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).