(3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal

C34H62O17 — CID 10101529

About (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal

(3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal (PubChem CID 10101529) has the molecular formula C34H62O17 and a molecular weight of 742.85 g/mol. Its IUPAC name is (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal.

Molecular Properties

• Compound Name: (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal
• PubChem CID: 10101529
• Molecular Formula: C34H62O17
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.40
• IUPAC Name: (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal
• SMILES: CC(=O)[C@@H](O)[C@@H](C)[C@@H](C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](O)C(O)C[C@H]1O[C@@H](C[C@@H](O)CC=O)CC[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H62O17/c1-15-5-6-21(9-19(38)7-8-35)49-26(15)13-25(43)30(45)24(42)11-20(39)10-22(40)16(2)23(41)12-27(17(3)29(44)18(4)37)50-34-33(48)32(47)31(46)28(14-36)51-34/h8,15-17,19-34,36,38-48H,5-7,9-14H2,1-4H3/t15-,16-,17-,19-,20+,21+,22+,23+,24-,25?,26+,27+,28+,29-,30+,31+,32-,33-,34+/m0/s1
• InChIKey: MOOWKWVLUFGNBL-HLTVKHFUSA-N
• XLogP: -3.36
• TPSA: 304.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal?

The IUPAC name of (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal (CID 10101529) is (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal.

What is the SMILES notation for (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal?

The canonical SMILES for (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal is CC(=O)[C@@H](O)[C@@H](C)[C@@H](C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](O)C(O)C[C@H]1O[C@@H](C[C@@H](O)CC=O)CC[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal?

The InChIKey is MOOWKWVLUFGNBL-HLTVKHFUSA-N. The full InChI is InChI=1S/C34H62O17/c1-15-5-6-21(9-19(38)7-8-35)49-26(15)13-25(43)30(45)24(42)11-20(39)10-22(40)16(2)23(41)12-27(17(3)29(44)18(4)37)50-34-33(48)32(47)31(46)28(14-36)51-34/h8,15-17,19-34,36,38-48H,5-7,9-14H2,1-4H3/t15-,16-,17-,19-,20+,21+,22+,23+,24-,25?,26+,27+,28+,29-,30+,31+,32-,33-,34+/m0/s1.

What are the key properties of (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal?

(3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal has a molecular weight of 742.85 g/mol, XLogP of -3.36, 22 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(2R,5S,6R)-6-[(3R,4S,6R,8R,9S,10R,12R,13R,14S)-2,3,4,6,8,10,14-heptahydroxy-9,13-dimethyl-15-oxo-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecyl]-5-methyloxan-2-yl]-3-hydroxybutanal is sourced from PubChem (CID 10101529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).