2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C57H92O24 — CID 3085377

About 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 3085377) has the molecular formula C57H92O24 and a molecular weight of 1161.34 g/mol. Its IUPAC name is 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 3085377
• Molecular Formula: C57H92O24
• Molecular Weight: 1161.34 g/mol
• Exact Mass: 1160.60
• IUPAC Name: 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5C(CO)OC(OC6CCC7(C)C(=CCC8C7CCC7(C)C8CC8O[C@]9(CC[C@@H](C)CO9)[C@@H](C)C87)C6)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C57H92O24/c1-21-11-16-57(70-20-21)22(2)34-32(81-57)18-31-29-10-9-27-17-28(12-14-55(27,7)30(29)13-15-56(31,34)8)75-54-45(69)40(64)49(33(19-58)76-54)80-53-44(68)39(63)48(26(6)74-53)79-52-43(67)38(62)47(25(5)73-52)78-51-42(66)37(61)46(24(4)72-51)77-50-41(65)36(60)35(59)23(3)71-50/h9,21-26,28-54,58-69H,10-20H2,1-8H3/t21-,22+,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-/m1/s1
• InChIKey: BGKCLQRSLIABIL-YQPACFJESA-N
• XLogP: -1.05
• TPSA: 353.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.34
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	12
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 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 3085377) is 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5C(CO)OC(OC6CCC7(C)C(=CCC8C7CCC7(C)C8CC8O[C@]9(CC[C@@H](C)CO9)[C@@H](C)C87)C6)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is BGKCLQRSLIABIL-YQPACFJESA-N. The full InChI is InChI=1S/C57H92O24/c1-21-11-16-57(70-20-21)22(2)34-32(81-57)18-31-29-10-9-27-17-28(12-14-55(27,7)30(29)13-15-56(31,34)8)75-54-45(69)40(64)49(33(19-58)76-54)80-53-44(68)39(63)48(26(6)74-53)79-52-43(67)38(62)47(25(5)73-52)78-51-42(66)37(61)46(24(4)72-51)77-50-41(65)36(60)35(59)23(3)71-50/h9,21-26,28-54,58-69H,10-20H2,1-8H3/t21-,22+,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-/m1/s1.

What are the key properties of 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1161.34 g/mol, XLogP of -1.05, 11 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 3085377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).