(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol

C120H180O38 — CID 165023885

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol (PubChem CID 165023885) has the molecular formula C120H180O38 and a molecular weight of 2230.72 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
• PubChem CID: 165023885
• Molecular Formula: C120H180O38
• Molecular Weight: 2230.72 g/mol
• Exact Mass: 2229.22
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/2C33H50O12.2C27H40O7/c1-5-6-7-8-18-12-21(36)25(20-11-17(4)9-10-19(20)16(2)3)22(13-18)42-33-30(41)31(27(38)24(15-35)44-33)45-32-29(40)28(39)26(37)23(14-34)43-32;1-5-6-7-8-18-12-21(42-32-30(40)28(38)26(36)23(14-34)44-32)25(20-11-17(4)9-10-19(20)16(2)3)22(13-18)43-33-31(41)29(39)27(37)24(15-35)45-33;2*1-5-6-7-8-17-12-20(29)23(19-11-16(4)9-10-18(19)15(2)3)21(13-17)33-27-26(32)25(31)24(30)22(14-28)34-27/h2*11-13,19-20,23-24,26-41H,2,5-10,14-15H2,1,3-4H3;2*11-13,18-19,22,24-32H,2,5-10,14H2,1,3-4H3/t19-,20+,23+,24+,26+,27+,28-,29+,30+,31-,32-,33+;19-,20+,23+,24+,26+,27+,28-,29-,30+,31?,32+,33+;2*18-,19+,22+,24+,25-,26+,27+/m0000/s1
• InChIKey: LORRMTLNUJCRKD-NOBLMCHRSA-N
• XLogP: 8.58
• TPSA: 636.74 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.72
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol (CID 165023885) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc(CCCCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol?

The InChIKey is LORRMTLNUJCRKD-NOBLMCHRSA-N. The full InChI is InChI=1S/2C33H50O12.2C27H40O7/c1-5-6-7-8-18-12-21(36)25(20-11-17(4)9-10-19(20)16(2)3)22(13-18)42-33-30(41)31(27(38)24(15-35)44-33)45-32-29(40)28(39)26(37)23(14-34)43-32;1-5-6-7-8-18-12-21(42-32-30(40)28(38)26(36)23(14-34)44-32)25(20-11-17(4)9-10-19(20)16(2)3)22(13-18)43-33-31(41)29(39)27(37)24(15-35)45-33;2*1-5-6-7-8-17-12-20(29)23(19-11-16(4)9-10-18(19)15(2)3)21(13-17)33-27-26(32)25(31)24(30)22(14-28)34-27/h2*11-13,19-20,23-24,26-41H,2,5-10,14-15H2,1,3-4H3;2*11-13,18-19,22,24-32H,2,5-10,14H2,1,3-4H3/t19-,20+,23+,24+,26+,27+,28-,29+,30+,31-,32-,33+;19-,20+,23+,24+,26+,27+,28-,29-,30+,31?,32+,33+;2*18-,19+,22+,24+,25-,26+,27+/m0000/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol has a molecular weight of 2230.72 g/mol, XLogP of 8.58, 42 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 165023885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).