(3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C68H102O28 — CID 10102980

About (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 10102980) has the molecular formula C68H102O28 and a molecular weight of 1367.54 g/mol. Its IUPAC name is (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 10102980
• Molecular Formula: C68H102O28
• Molecular Weight: 1367.54 g/mol
• Exact Mass: 1366.66
• IUPAC Name: (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: COc1ccc(/C=C/C(=O)O[C@H]2C[C@]3(C(=O)O)CC[C@]4(C)C(=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)C6CC[C@]54C)C3CC2(C)C)cc1
• InChI: InChI=1S/C68H102O28/c1-30-44(73)48(77)52(81)59(88-30)95-56-50(79)47(76)37(27-70)90-61(56)96-55-49(78)46(75)36(26-69)89-60(55)91-38-29-87-58(53(82)54(38)94-57-51(80)45(74)35(71)28-86-57)93-41-19-20-65(6)39(64(41,4)5)18-21-67(8)40(65)16-15-33-34-24-63(2,3)42(25-68(34,62(83)84)23-22-66(33,67)7)92-43(72)17-12-31-10-13-32(85-9)14-11-31/h10-15,17,30,34-42,44-61,69-71,73-82H,16,18-29H2,1-9H3,(H,83,84)/b17-12+/t30-,34?,35-,36+,37+,38+,39?,40?,41-,42-,44-,45-,46+,47+,48+,49-,50-,51+,52+,53+,54-,55+,56+,57-,58-,59-,60-,61-,65-,66+,67+,68+/m0/s1
• InChIKey: GSOCEAPICDXCLB-IGPBYCKJSA-N
• XLogP: -0.10
• TPSA: 428.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.54
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 10102980) is (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is COc1ccc(/C=C/C(=O)O[C@H]2C[C@]3(C(=O)O)CC[C@]4(C)C(=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)C6CC[C@]54C)C3CC2(C)C)cc1.

What is the InChIKey of (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is GSOCEAPICDXCLB-IGPBYCKJSA-N. The full InChI is InChI=1S/C68H102O28/c1-30-44(73)48(77)52(81)59(88-30)95-56-50(79)47(76)37(27-70)90-61(56)96-55-49(78)46(75)36(26-69)89-60(55)91-38-29-87-58(53(82)54(38)94-57-51(80)45(74)35(71)28-86-57)93-41-19-20-65(6)39(64(41,4)5)18-21-67(8)40(65)16-15-33-34-24-63(2,3)42(25-68(34,62(83)84)23-22-66(33,67)7)92-43(72)17-12-31-10-13-32(85-9)14-11-31/h10-15,17,30,34-42,44-61,69-71,73-82H,16,18-29H2,1-9H3,(H,83,84)/b17-12+/t30-,34?,35-,36+,37+,38+,39?,40?,41-,42-,44-,45-,46+,47+,48+,49-,50-,51+,52+,53+,54-,55+,56+,57-,58-,59-,60-,61-,65-,66+,67+,68+/m0/s1.

What are the key properties of (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 1367.54 g/mol, XLogP of -0.10, 17 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 10102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).