(2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

C35H56O10 — CID 163319940

About (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol (PubChem CID 163319940) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 163319940
• Molecular Formula: C35H56O10
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.39
• IUPAC Name: (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1CC2OC3(OC2C(C)(C)O)C(O)[C@@]2(C)C4CCC5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CCC56CC46C[C@@H](O)[C@]2(C)[C@@H]13
• InChI: InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3/t16-,17-,18?,19?,20?,21-,22?,23+,24-,25-,26?,27+,28?,31-,32-,33?,34?,35?/m1/s1
• InChIKey: JKPGINPCCVKTKQ-RKXBTFLPSA-N
• XLogP: 2.09
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol (CID 163319940) is (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol is C[C@@H]1CC2OC3(OC2C(C)(C)O)C(O)[C@@]2(C)C4CCC5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CCC56CC46C[C@@H](O)[C@]2(C)[C@@H]13.

What is the InChIKey of (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

The InChIKey is JKPGINPCCVKTKQ-RKXBTFLPSA-N. The full InChI is InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3/t16-,17-,18?,19?,20?,21-,22?,23+,24-,25-,26?,27+,28?,31-,32-,33?,34?,35?/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol has a molecular weight of 636.82 g/mol, XLogP of 2.09, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[[(3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163319940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).