(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol

C40H64O13 — CID 5315880

About (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 5315880) has the molecular formula C40H64O13 and a molecular weight of 752.94 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 5315880
• Molecular Formula: C40H64O13
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.43
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]2O)C(C)(C)C5CCC4C1(C)C3O
• InChI: InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18?,19-,20-,21?,22?,23?,24+,25+,26-,27-,28+,29?,30?,31+,32+,33?,36?,37?,38?,39?,40?/m1/s1
• InChIKey: FQXVWSGUAKXSLO-NKGJNOHTSA-N
• XLogP: 1.58
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol (CID 5315880) is (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol is CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]2O)C(C)(C)C5CCC4C1(C)C3O.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol?

The InChIKey is FQXVWSGUAKXSLO-NKGJNOHTSA-N. The full InChI is InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18?,19-,20-,21?,22?,23?,24+,25+,26-,27-,28+,29?,30?,31+,32+,33?,36?,37?,38?,39?,40?/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 752.94 g/mol, XLogP of 1.58, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(9S)-2-hydroxy-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]oxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 5315880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).