(2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C74H116O23 — CID 101057267

About (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

(2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 101057267) has the molecular formula C74H116O23 and a molecular weight of 1373.72 g/mol. Its IUPAC name is (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 101057267
• Molecular Formula: C74H116O23
• Molecular Weight: 1373.72 g/mol
• Exact Mass: 1372.79
• IUPAC Name: (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: COC[C@@H]1O[C@H](OC[C@@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](OC(=O)[C@]6(C)[C@@H](O)[C@H](O)C[C@]7(C)[C@H]8CC=C9[C@H]%10[C@@](C(=O)O[C@H]%11O[C@@H](COC)[C@H](O)[C@H](O)[C@H]%11O)(CC[C@@H](C)[C@@]%10(C)O)CC[C@]9(C)[C@@]8(C)CC[C@@H]76)[C@](CO)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C74H116O23/c1-36-18-24-72(35-93-58-52(82)50(80)48(78)42(94-58)32-91-12)28-26-65(5)38(54(72)70(36,10)89)14-16-45-64(4)31-41(77)57(74(34-75,60(85)86)47(64)21-23-68(45,65)8)96-61(87)69(9)46-20-22-67(7)44(63(46,3)30-40(76)56(69)84)17-15-39-55-71(11,90)37(2)19-25-73(55,29-27-66(39,67)6)62(88)97-59-53(83)51(81)49(79)43(95-59)33-92-13/h14-15,36-37,40-59,75-84,89-90H,16-35H2,1-13H3,(H,85,86)/t36-,37-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,58+,59-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73-,74-/m1/s1
• InChIKey: DFVDQMZECGJYOK-NIUBRSCKSA-N
• XLogP: 4.23
• TPSA: 378.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 101057267) is (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is COC[C@@H]1O[C@H](OC[C@@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](OC(=O)[C@]6(C)[C@@H](O)[C@H](O)C[C@]7(C)[C@H]8CC=C9[C@H]%10[C@@](C(=O)O[C@H]%11O[C@@H](COC)[C@H](O)[C@H](O)[C@H]%11O)(CC[C@@H](C)[C@@]%10(C)O)CC[C@]9(C)[C@@]8(C)CC[C@@H]76)[C@](CO)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is DFVDQMZECGJYOK-NIUBRSCKSA-N. The full InChI is InChI=1S/C74H116O23/c1-36-18-24-72(35-93-58-52(82)50(80)48(78)42(94-58)32-91-12)28-26-65(5)38(54(72)70(36,10)89)14-16-45-64(4)31-41(77)57(74(34-75,60(85)86)47(64)21-23-68(45,65)8)96-61(87)69(9)46-20-22-67(7)44(63(46,3)30-40(76)56(69)84)17-15-39-55-71(11,90)37(2)19-25-73(55,29-27-66(39,67)6)62(88)97-59-53(83)51(81)49(79)43(95-59)33-92-13/h14-15,36-37,40-59,75-84,89-90H,16-35H2,1-13H3,(H,85,86)/t36-,37-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,58+,59-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73-,74-/m1/s1.

What are the key properties of (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

(2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1373.72 g/mol, XLogP of 4.23, 13 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 101057267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).