[(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate

About [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate

[(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate (PubChem CID 155170530) has the molecular formula C35H44O9 and a molecular weight of 608.73 g/mol. Its IUPAC name is [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate.

Molecular Properties

Compound Name	[(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate
PubChem CID	155170530
Molecular Formula	C35H44O9
Molecular Weight	608.73 g/mol
Exact Mass	608.30
IUPAC Name	[(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate
SMILES	C=C(C)[C@]1(OC)C[C@@H](C)[C@@]2(Oc3ccccc3)[C@H]([C@H]1OC)[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]2C[C@H](C)[C@@H]1OC(=O)c1ccccc1
InChI	InChI=1S/C35H44O9/c1-20(2)32(41-6)18-22(4)35(43-24-15-11-8-12-16-24)25-17-21(3)27(42-30(37)23-13-9-7-10-14-23)34(25,39)31(38)33(19-36)29(44-33)26(35)28(32)40-5/h7-16,21-22,25-29,31,36,38-39H,1,17-19H2,2-6H3/t21-,22+,25+,26+,27-,28+,29-,31+,32+,33-,34+,35-/m0/s1
InChIKey	ARNDGMBLGYMLBL-WDWXGTNOSA-N
XLogP	3.55
TPSA	127.21 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate?

The IUPAC name of [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate (CID 155170530) is [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate.

What is the SMILES notation for [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate?

The canonical SMILES for [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate is C=C(C)[C@]1(OC)C[C@@H](C)[C@@]2(Oc3ccccc3)[C@H]([C@H]1OC)[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]2C[C@H](C)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate?

The InChIKey is ARNDGMBLGYMLBL-WDWXGTNOSA-N. The full InChI is InChI=1S/C35H44O9/c1-20(2)32(41-6)18-22(4)35(43-24-15-11-8-12-16-24)25-17-21(3)27(42-30(37)23-13-9-7-10-14-23)34(25,39)31(38)33(19-36)29(44-33)26(35)28(32)40-5/h7-16,21-22,25-29,31,36,38-39H,1,17-19H2,2-6H3/t21-,22+,25+,26+,27-,28+,29-,31+,32+,33-,34+,35-/m0/s1.

What are the key properties of [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate?

[(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate has a molecular weight of 608.73 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate is sourced from PubChem (CID 155170530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).