(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C34H57O17+ — CID 163174258

About (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 163174258) has the molecular formula C34H57O17+ and a molecular weight of 737.81 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163174258
• Molecular Formula: C34H57O17+
• Molecular Weight: 737.81 g/mol
• Exact Mass: 737.36
• IUPAC Name: (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](OC2C3CC(C4CCC(O)C(O)C4)OC4CC(O)CC([OH+]C2C2CCC(O)C(O)C2)C43)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C34H56O17/c35-10-24-27(43)28(44)32(51-33-29(45)26(42)20(41)11-46-33)34(49-24)50-31-15-9-21(12-1-3-16(37)18(39)5-12)47-22-7-14(36)8-23(25(15)22)48-30(31)13-2-4-17(38)19(40)6-13/h12-45H,1-11H2/p+1/t12?,13?,14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,24-,25?,26+,27+,28+,29-,30?,31?,32-,33+,34+/m1/s1
• InChIKey: QKVZJBMKDGNSPW-AKHLSICHSA-O
• XLogP: -4.50
• TPSA: 281.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.81
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 163174258) is (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@H](OC2C3CC(C4CCC(O)C(O)C4)OC4CC(O)CC([OH+]C2C2CCC(O)C(O)C2)C43)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is QKVZJBMKDGNSPW-AKHLSICHSA-O. The full InChI is InChI=1S/C34H56O17/c35-10-24-27(43)28(44)32(51-33-29(45)26(42)20(41)11-46-33)34(49-24)50-31-15-9-21(12-1-3-16(37)18(39)5-12)47-22-7-14(36)8-23(25(15)22)48-30(31)13-2-4-17(38)19(40)6-13/h12-45H,1-11H2/p+1/t12?,13?,14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,24-,25?,26+,27+,28+,29-,30?,31?,32-,33+,34+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 737.81 g/mol, XLogP of -4.50, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[3,7-bis(3,4-dihydroxycyclohexyl)-11-hydroxy-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163174258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).