(3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol

C50H82O24 — CID 118014830

About (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol

(3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 118014830) has the molecular formula C50H82O24 and a molecular weight of 1067.18 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• PubChem CID: 118014830
• Molecular Formula: C50H82O24
• Molecular Weight: 1067.18 g/mol
• Exact Mass: 1066.52
• IUPAC Name: (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• SMILES: C[C@H](CCC1(O)OC2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6OC(CO)[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C50H82O24/c1-19(18-66-44-37(60)33(56)31(54)27(15-51)68-44)7-12-50(65)20(2)30-26(74-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)67-47-42(72-46-39(62)35(58)36(59)43(64)73-46)40(63)41(29(17-53)70-47)71-45-38(61)34(57)32(55)28(16-52)69-45/h5,19-20,22-47,51-65H,6-18H2,1-4H3/t19-,20+,22?,23-,24+,25+,26?,27?,28?,29?,30+,31-,32-,33+,34+,35+,36-,37?,38?,39?,40+,41-,42?,43?,44-,45+,46-,47-,48+,49+,50?/m1/s1
• InChIKey: NWNBGMZTLZAYAH-NOWYVHIISA-N
• XLogP: -4.08
• TPSA: 386.52 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.18
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The IUPAC name of (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (CID 118014830) is (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

What is the SMILES notation for (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The canonical SMILES for (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is C[C@H](CCC1(O)OC2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6OC(CO)[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The InChIKey is NWNBGMZTLZAYAH-NOWYVHIISA-N. The full InChI is InChI=1S/C50H82O24/c1-19(18-66-44-37(60)33(56)31(54)27(15-51)68-44)7-12-50(65)20(2)30-26(74-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)67-47-42(72-46-39(62)35(58)36(59)43(64)73-46)40(63)41(29(17-53)70-47)71-45-38(61)34(57)32(55)28(16-52)69-45/h5,19-20,22-47,51-65H,6-18H2,1-4H3/t19-,20+,22?,23-,24+,25+,26?,27?,28?,29?,30+,31-,32-,33+,34+,35+,36-,37?,38?,39?,40+,41-,42?,43?,44-,45+,46-,47-,48+,49+,50?/m1/s1.

What are the key properties of (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

(3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 1067.18 g/mol, XLogP of -4.08, 15 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 118014830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).