methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate

C49H80O16 — CID 10557744

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate (PubChem CID 10557744) has the molecular formula C49H80O16 and a molecular weight of 925.16 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate
• PubChem CID: 10557744
• Molecular Formula: C49H80O16
• Molecular Weight: 925.16 g/mol
• Exact Mass: 924.54
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate
• SMILES: COCO[C@@H]1[C@H](O[C@@H]2[C@@H](OCOC)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)OC)CC[C@]45C)C3(C)C)O[C@H](C(=O)OC)[C@H]2OCOC)OC[C@H](O)[C@@H]1O
• InChI: InChI=1S/C49H80O16/c1-44(2)19-21-49(43(53)58-12)22-20-47(6)28(29(49)23-44)13-14-32-46(5)17-16-33(45(3,4)31(46)15-18-48(32,47)7)63-42-39(62-27-56-10)37(36(61-26-55-9)38(65-42)40(52)57-11)64-41-35(60-25-54-8)34(51)30(50)24-59-41/h13,29-39,41-42,50-51H,14-27H2,1-12H3/t29-,30-,31?,32+,33-,34-,35-,36-,37-,38-,39+,41-,42+,46-,47+,48+,49-/m0/s1
• InChIKey: LOARUTKRGPPLMA-XQQRFINSSA-N
• XLogP: 5.67
• TPSA: 185.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.16
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate (CID 10557744) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate is COCO[C@@H]1[C@H](O[C@@H]2[C@@H](OCOC)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)OC)CC[C@]45C)C3(C)C)O[C@H](C(=O)OC)[C@H]2OCOC)OC[C@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate?

The InChIKey is LOARUTKRGPPLMA-XQQRFINSSA-N. The full InChI is InChI=1S/C49H80O16/c1-44(2)19-21-49(43(53)58-12)22-20-47(6)28(29(49)23-44)13-14-32-46(5)17-16-33(45(3,4)31(46)15-18-48(32,47)7)63-42-39(62-27-56-10)37(36(61-26-55-9)38(65-42)40(52)57-11)64-41-35(60-25-54-8)34(51)30(50)24-59-41/h13,29-39,41-42,50-51H,14-27H2,1-12H3/t29-,30-,31?,32+,33-,34-,35-,36-,37-,38-,39+,41-,42+,46-,47+,48+,49-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate has a molecular weight of 925.16 g/mol, XLogP of 5.67, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(methoxymethoxy)oxan-2-yl]oxy-3,5-bis(methoxymethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10557744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).