(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol

C92H96O28 — CID 11126141

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol (PubChem CID 11126141) has the molecular formula C92H96O28 and a molecular weight of 1649.75 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol
• PubChem CID: 11126141
• Molecular Formula: C92H96O28
• Molecular Weight: 1649.75 g/mol
• Exact Mass: 1648.61
• IUPAC Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@H](OCC#Cc2ccc(COc3c4cccc3Cc3cccc(c3OCc3ccc(C#CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc3)Cc3cccc(c3OCc3ccc(C#CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc3)Cc3cccc(c3OCc3ccc(C#CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc3)C4)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C92H96O28/c93-45-69-73(97)77(101)81(105)89(117-69)109-37-5-9-53-21-29-57(30-22-53)49-113-85-61-13-1-14-62(85)42-64-16-3-18-66(87(64)115-51-59-33-25-55(26-34-59)11-7-39-111-91-83(107)79(103)75(99)71(47-95)119-91)44-68-20-4-19-67(88(68)116-52-60-35-27-56(28-36-60)12-8-40-112-92-84(108)80(104)76(100)72(48-96)120-92)43-65-17-2-15-63(41-61)86(65)114-50-58-31-23-54(24-32-58)10-6-38-110-90-82(106)78(102)74(98)70(46-94)118-90/h1-4,13-36,69-84,89-108H,37-52H2/t69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,89+,90+,91+,92+/m1/s1
• InChIKey: WPQCASUOZCGQCI-WDGDMLNFSA-N
• XLogP: 1.35
• TPSA: 434.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.75
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol (CID 11126141) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol is OC[C@H]1O[C@H](OCC#Cc2ccc(COc3c4cccc3Cc3cccc(c3OCc3ccc(C#CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc3)Cc3cccc(c3OCc3ccc(C#CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc3)Cc3cccc(c3OCc3ccc(C#CCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc3)C4)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol?

The InChIKey is WPQCASUOZCGQCI-WDGDMLNFSA-N. The full InChI is InChI=1S/C92H96O28/c93-45-69-73(97)77(101)81(105)89(117-69)109-37-5-9-53-21-29-57(30-22-53)49-113-85-61-13-1-14-62(85)42-64-16-3-18-66(87(64)115-51-59-33-25-55(26-34-59)11-7-39-111-91-83(107)79(103)75(99)71(47-95)119-91)44-68-20-4-19-67(88(68)116-52-60-35-27-56(28-36-60)12-8-40-112-92-84(108)80(104)76(100)72(48-96)120-92)43-65-17-2-15-63(41-61)86(65)114-50-58-31-23-54(24-32-58)10-6-38-110-90-82(106)78(102)74(98)70(46-94)118-90/h1-4,13-36,69-84,89-108H,37-52H2/t69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,89+,90+,91+,92+/m1/s1.

What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol?

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol has a molecular weight of 1649.75 g/mol, XLogP of 1.35, 24 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-[4-[[26,27,28-tris[[4-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]phenyl]prop-2-ynoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11126141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).