2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C56H92O33 — CID 90435633

About 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90435633) has the molecular formula C56H92O33 and a molecular weight of 1293.32 g/mol. Its IUPAC name is 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 90435633
• Molecular Formula: C56H92O33
• Molecular Weight: 1293.32 g/mol
• Exact Mass: 1292.55
• IUPAC Name: 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1=C[C@@]23CCC4[C@](C)(C(O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC[C@@]4(C)[C@@H]2CC[C@]1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3
• InChI: InChI=1S/C56H92O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h11,20-52,57-77H,4-10,12-18H2,1-3H3/t20?,21?,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?,51?,52?,53+,54+,55+,56-/m0/s1
• InChIKey: CQCKGNCDVGPXIA-HVHHLXOGSA-N
• XLogP: -9.67
• TPSA: 535.59 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.32
LogP ≤ 5	-9.67
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90435633) is 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C[C@@]23CCC4[C@](C)(C(O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC[C@@]4(C)[C@@H]2CC[C@]1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3.

What is the InChIKey of 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CQCKGNCDVGPXIA-HVHHLXOGSA-N. The full InChI is InChI=1S/C56H92O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h11,20-52,57-77H,4-10,12-18H2,1-3H3/t20?,21?,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?,51?,52?,53+,54+,55+,56-/m0/s1.

What are the key properties of 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1293.32 g/mol, XLogP of -9.67, 19 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-2-[hydroxy-[(1S,5R,9S,10S,13S)-13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90435633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).