(3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C58H90O23 — CID 90929853

About (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 90929853) has the molecular formula C58H90O23 and a molecular weight of 1155.33 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 90929853
• Molecular Formula: C58H90O23
• Molecular Weight: 1155.33 g/mol
• Exact Mass: 1154.59
• IUPAC Name: (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC=C(C)C(=O)C[C@H]1[C@H](OC(=O)C(C)=CC)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O[C@@H]6O[C@@H](CO)C(O)[C@@H]6O)C5O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C58H90O23/c1-11-25(3)30(63)19-28-47(81-49(74)26(4)12-2)58(24-62)29(20-53(28,5)6)27-13-14-34-54(7)17-16-35(55(8,23-61)33(54)15-18-56(34,9)57(27,10)45(70)46(58)71)77-52-44(80-51-40(68)38(66)36(64)31(21-59)75-51)42(41(69)43(79-52)48(72)73)78-50-39(67)37(65)32(22-60)76-50/h11-13,28-29,31-47,50-52,59-62,64-71H,14-24H2,1-10H3,(H,72,73)/t28-,29?,31?,32-,33?,34?,35-,36+,37?,38+,39-,40?,41-,42+,43?,44?,45-,46+,47-,50-,51-,52+,54-,55+,56+,57-,58-/m0/s1
• InChIKey: VEGHCQSEFJFWDN-FTVTWJQTSA-N
• XLogP: -0.10
• TPSA: 378.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.33
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 90929853) is (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC=C(C)C(=O)C[C@H]1[C@H](OC(=O)C(C)=CC)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O[C@@H]6O[C@@H](CO)C(O)[C@@H]6O)C5O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.

What is the InChIKey of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is VEGHCQSEFJFWDN-FTVTWJQTSA-N. The full InChI is InChI=1S/C58H90O23/c1-11-25(3)30(63)19-28-47(81-49(74)26(4)12-2)58(24-62)29(20-53(28,5)6)27-13-14-34-54(7)17-16-35(55(8,23-61)33(54)15-18-56(34,9)57(27,10)45(70)46(58)71)77-52-44(80-51-40(68)38(66)36(64)31(21-59)75-51)42(41(69)43(79-52)48(72)73)78-50-39(67)37(65)32(22-60)76-50/h11-13,28-29,31-47,50-52,59-62,64-71H,14-24H2,1-10H3,(H,72,73)/t28-,29?,31?,32-,33?,34?,35-,36+,37?,38+,39-,40?,41-,42+,43?,44?,45-,46+,47-,50-,51-,52+,54-,55+,56+,57-,58-/m0/s1.

What are the key properties of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1155.33 g/mol, XLogP of -0.10, 16 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,7R,8S,8aR,9S,10R,14bR)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-10-(3-methyl-2-oxopent-3-enyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 90929853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).