(E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

C35H56O9 — CID 163060144

About (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

(E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (PubChem CID 163060144) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
• PubChem CID: 163060144
• Molecular Formula: C35H56O9
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.39
• IUPAC Name: (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
• SMILES: C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]45C[C@]35C[C@@H](O)[C@]12C)C(=O)O
• InChI: InChI=1S/C35H56O9/c1-18(8-7-9-19(2)29(41)42)20-14-24(37)33(6)23-11-10-22-31(3,4)26(44-30-28(40)27(39)21(36)16-43-30)12-13-34(22)17-35(23,34)15-25(38)32(20,33)5/h9,18,20-28,30,36-40H,7-8,10-17H2,1-6H3,(H,41,42)/b19-9+/t18-,20-,21-,22+,23-,24+,25-,26+,27-,28-,30-,32+,33-,34+,35-/m1/s1
• InChIKey: LIFSGPPJRHEFEY-HCMWKDHDSA-N
• XLogP: 3.64
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

The IUPAC name of (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (CID 163060144) is (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.

What is the SMILES notation for (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

The canonical SMILES for (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]45C[C@]35C[C@@H](O)[C@]12C)C(=O)O.

What is the InChIKey of (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

The InChIKey is LIFSGPPJRHEFEY-HCMWKDHDSA-N. The full InChI is InChI=1S/C35H56O9/c1-18(8-7-9-19(2)29(41)42)20-14-24(37)33(6)23-11-10-22-31(3,4)26(44-30-28(40)27(39)21(36)16-43-30)12-13-34(22)17-35(23,34)15-25(38)32(20,33)5/h9,18,20-28,30,36-40H,7-8,10-17H2,1-6H3,(H,41,42)/b19-9+/t18-,20-,21-,22+,23-,24+,25-,26+,27-,28-,30-,32+,33-,34+,35-/m1/s1.

What are the key properties of (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

(E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid has a molecular weight of 620.82 g/mol, XLogP of 3.64, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 163060144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).