(2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid

C51H80O19 — CID 11557097

About (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid

(2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid (PubChem CID 11557097) has the molecular formula C51H80O19 and a molecular weight of 997.18 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid
• PubChem CID: 11557097
• Molecular Formula: C51H80O19
• Molecular Weight: 997.18 g/mol
• Exact Mass: 996.53
• IUPAC Name: (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid
• SMILES: CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@H](OCC(=O)OC)C(=O)O)[C@@H]1O
• InChI: InChI=1S/C51H80O19/c1-10-11-22-64-41(61)39-36(57)38(68-44(40(59)60)65-25-32(53)63-9)37(58)43(69-39)67-31-15-16-48(6)29(47(31,4)5)14-17-50(8)30(48)13-12-26-27-23-46(2,3)18-20-51(27,21-19-49(26,50)7)45(62)70-42-35(56)34(55)33(54)28(24-52)66-42/h12,27-31,33-39,42-44,52,54-58H,10-11,13-25H2,1-9H3,(H,59,60)/t27?,28-,29?,30?,31+,33-,34+,35-,36+,37-,38+,39+,42+,43-,44+,48+,49-,50-,51+/m1/s1
• InChIKey: SZEQSAPRFOQTFH-KGRPTXDOSA-N
• XLogP: 3.29
• TPSA: 283.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid?

The IUPAC name of (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid (CID 11557097) is (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid.

What is the SMILES notation for (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid?

The canonical SMILES for (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid is CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@H](OCC(=O)OC)C(=O)O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid?

The InChIKey is SZEQSAPRFOQTFH-KGRPTXDOSA-N. The full InChI is InChI=1S/C51H80O19/c1-10-11-22-64-41(61)39-36(57)38(68-44(40(59)60)65-25-32(53)63-9)37(58)43(69-39)67-31-15-16-48(6)29(47(31,4)5)14-17-50(8)30(48)13-12-26-27-23-46(2,3)18-20-51(27,21-19-49(26,50)7)45(62)70-42-35(56)34(55)33(54)28(24-52)66-42/h12,27-31,33-39,42-44,52,54-58H,10-11,13-25H2,1-9H3,(H,59,60)/t27?,28-,29?,30?,31+,33-,34+,35-,36+,37-,38+,39+,42+,43-,44+,48+,49-,50-,51+/m1/s1.

What are the key properties of (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid?

(2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid has a molecular weight of 997.18 g/mol, XLogP of 3.29, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid is sourced from PubChem (CID 11557097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).