(2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C62H96O14 — CID 162998197

About (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162998197) has the molecular formula C62H96O14 and a molecular weight of 1065.44 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162998197
• Molecular Formula: C62H96O14
• Molecular Weight: 1065.44 g/mol
• Exact Mass: 1064.68
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
• InChI: InChI=1S/C62H96O14/c1-41(23-17-25-43(3)27-19-29-45(5)31-33-47(61(11,12)71)35-37-59(7,8)75-57-55(69)53(67)51(65)49(39-63)73-57)21-15-16-22-42(2)24-18-26-44(4)28-20-30-46(6)32-34-48(62(13,14)72)36-38-60(9,10)76-58-56(70)54(68)52(66)50(40-64)74-58/h15-34,47-58,63-72H,35-40H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47?,48?,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m1/s1
• InChIKey: AAKNSFWYMCEXOJ-VNLCNEPDSA-N
• XLogP: 8.08
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.44
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162998197) is (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AAKNSFWYMCEXOJ-VNLCNEPDSA-N. The full InChI is InChI=1S/C62H96O14/c1-41(23-17-25-43(3)27-19-29-45(5)31-33-47(61(11,12)71)35-37-59(7,8)75-57-55(69)53(67)51(65)49(39-63)73-57)21-15-16-22-42(2)24-18-26-44(4)28-20-30-46(6)32-34-48(62(13,14)72)36-38-60(9,10)76-58-56(70)54(68)52(66)50(40-64)74-58/h15-34,47-58,63-72H,35-40H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47?,48?,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1065.44 g/mol, XLogP of 8.08, 28 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162998197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).