(3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol

C28H56O12 — CID 10099837

About (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol

(3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol (PubChem CID 10099837) has the molecular formula C28H56O12 and a molecular weight of 584.74 g/mol. Its IUPAC name is (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol.

Molecular Properties

• Compound Name: (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol
• PubChem CID: 10099837
• Molecular Formula: C28H56O12
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.38
• IUPAC Name: (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol
• SMILES: CC(O)[C@@H](O)[C@@H](C)[C@H](O)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)CCO)CC[C@@H]1C
• InChI: InChI=1S/C28H56O12/c1-14-5-6-20(9-18(31)7-8-29)40-26(14)13-25(37)28(39)24(36)11-19(32)10-21(33)15(2)22(34)12-23(35)16(3)27(38)17(4)30/h14-39H,5-13H2,1-4H3/t14-,15-,16-,17?,18-,19+,20+,21+,22+,23+,24-,25?,26+,27-,28+/m0/s1
• InChIKey: ARAPIVVMIMPFTF-KCKRCALHSA-N
• XLogP: -1.60
• TPSA: 231.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol?

The IUPAC name of (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol (CID 10099837) is (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol.

What is the SMILES notation for (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol?

The canonical SMILES for (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol is CC(O)[C@@H](O)[C@@H](C)[C@H](O)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)CCO)CC[C@@H]1C.

What is the InChIKey of (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol?

The InChIKey is ARAPIVVMIMPFTF-KCKRCALHSA-N. The full InChI is InChI=1S/C28H56O12/c1-14-5-6-20(9-18(31)7-8-29)40-26(14)13-25(37)28(39)24(36)11-19(32)10-21(33)15(2)22(34)12-23(35)16(3)27(38)17(4)30/h14-39H,5-13H2,1-4H3/t14-,15-,16-,17?,18-,19+,20+,21+,22+,23+,24-,25?,26+,27-,28+/m0/s1.

What are the key properties of (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol?

(3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol has a molecular weight of 584.74 g/mol, XLogP of -1.60, 19 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,8R,9S,10R,12R,13S,14S)-1-[(2R,3S,6R)-6-[(2S)-2,4-dihydroxybutyl]-3-methyloxan-2-yl]-9,13-dimethylhexadecane-2,3,4,6,8,10,12,14,15-nonol is sourced from PubChem (CID 10099837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).