(4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid

C47H78O17 — CID 59728481

About (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid

(4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 59728481) has the molecular formula C47H78O17 and a molecular weight of 915.12 g/mol. Its IUPAC name is (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
• PubChem CID: 59728481
• Molecular Formula: C47H78O17
• Molecular Weight: 915.12 g/mol
• Exact Mass: 914.52
• IUPAC Name: (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES: CC1OC(OC2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@H]4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]45C)C3(C)CO)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C47H78O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h22-40,48-56H,8-21H2,1-7H3,(H,57,58)/t22?,23-,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,43-,44?,45-,46+,47-/m0/s1
• InChIKey: XBUBIKBACOVGTA-SBSZOOOHSA-N
• XLogP: 1.43
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.12
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid (CID 59728481) is (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid is CC1OC(OC2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@H]4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]45C)C3(C)CO)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?

The InChIKey is XBUBIKBACOVGTA-SBSZOOOHSA-N. The full InChI is InChI=1S/C47H78O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h22-40,48-56H,8-21H2,1-7H3,(H,57,58)/t22?,23-,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,43-,44?,45-,46+,47-/m0/s1.

What are the key properties of (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?

(4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 915.12 g/mol, XLogP of 1.43, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 59728481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).