(2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H70O14 — CID 101407083

About (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101407083) has the molecular formula C42H70O14 and a molecular weight of 799.01 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101407083
• Molecular Formula: C42H70O14
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.48
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC[C@@H](C(=C)C)[C@@H](CC/C(C)=C/[C@H](C[C@](C)(O)C=C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H70O14/c1-11-41(9,51)19-27(53-39-37(49)35(47)33(45)31(21-43)55-39)17-25(7)13-15-29(23(3)4)30(24(5)6)16-14-26(8)18-28(20-42(10,52)12-2)54-40-38(50)36(48)34(46)32(22-44)56-40/h11-12,17-18,27-40,43-52H,1-3,5,13-16,19-22H2,4,6-10H3/b25-17+,26-18+/t27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: IAXMSBCBRWSXIH-AGKBTZFZSA-N
• XLogP: 1.85
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101407083) is (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC[C@@H](C(=C)C)[C@@H](CC/C(C)=C/[C@H](C[C@](C)(O)C=C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IAXMSBCBRWSXIH-AGKBTZFZSA-N. The full InChI is InChI=1S/C42H70O14/c1-11-41(9,51)19-27(53-39-37(49)35(47)33(45)31(21-43)55-39)17-25(7)13-15-29(23(3)4)30(24(5)6)16-14-26(8)18-28(20-42(10,52)12-2)54-40-38(50)36(48)34(46)32(22-44)56-40/h11-12,17-18,27-40,43-52H,1-3,5,13-16,19-22H2,4,6-10H3/b25-17+,26-18+/t27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 799.01 g/mol, XLogP of 1.85, 23 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(3S,5S,6E,10R,11R,14E,16S,18S)-3,18-dihydroxy-3,7,14,18-tetramethyl-10,11-bis(prop-1-en-2-yl)-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-1,6,14,19-tetraen-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101407083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).