(2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C44H72O18 — CID 44661480

About (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 44661480) has the molecular formula C44H72O18 and a molecular weight of 889.04 g/mol. Its IUPAC name is (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 44661480
• Molecular Formula: C44H72O18
• Molecular Weight: 889.04 g/mol
• Exact Mass: 888.47
• IUPAC Name: (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1O[C@@H](OC2C(O)[C@H](O)CO[C@@H]2O[C@@H]2C[C@H](O)CC3=CCC4C5CC6O[C@](O)(CC[C@H](C)CO[C@H]7OC(CO)[C@H](O)C(O)C7O)C(C)C6[C@@]5(C)CCC4[C@]32C)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19?,20?,22+,23?,24?,25?,26+,27?,28?,29+,30?,31-,32?,33-,34?,35?,36?,37?,38?,39-,40-,41+,42-,43-,44+/m0/s1
• InChIKey: HWYCRLFVQVFKPD-HSZJXQBPSA-N
• XLogP: -1.22
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.04
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 44661480) is (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1O[C@@H](OC2C(O)[C@H](O)CO[C@@H]2O[C@@H]2C[C@H](O)CC3=CCC4C5CC6O[C@](O)(CC[C@H](C)CO[C@H]7OC(CO)[C@H](O)C(O)C7O)C(C)C6[C@@]5(C)CCC4[C@]32C)C(O)C(O)[C@H]1O.

What is the InChIKey of (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is HWYCRLFVQVFKPD-HSZJXQBPSA-N. The full InChI is InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19?,20?,22+,23?,24?,25?,26+,27?,28?,29+,30?,31-,32?,33-,34?,35?,36?,37?,38?,39-,40-,41+,42-,43-,44+/m0/s1.

What are the key properties of (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 889.04 g/mol, XLogP of -1.22, 11 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(2R,5R)-2-[[(6R,7S,9S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 44661480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).