methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate

C63H104O22 — CID 10441384

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate (PubChem CID 10441384) has the molecular formula C63H104O22 and a molecular weight of 1213.50 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate
• PubChem CID: 10441384
• Molecular Formula: C63H104O22
• Molecular Weight: 1213.50 g/mol
• Exact Mass: 1212.70
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate
• SMILES: COC(=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]5OC[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)[C@H](O)C[C@]34C)C2(C)C)[C@H](OC)[C@@H](OC)[C@@H]1OC
• InChI: InChI=1S/C63H104O22/c1-31-40(68-10)43(70-12)48(74-16)54(79-31)82-42-35(64)30-78-53(51(42)84-55-49(75-17)44(71-13)41(69-11)32(2)80-55)85-57(67)63-27-26-58(3,4)28-34(63)33-20-21-37-60(7)24-23-39(59(5,6)36(60)22-25-61(37,8)62(33,9)29-38(63)65)81-56-50(76-18)46(73-15)45(72-14)47(83-56)52(66)77-19/h20,31-32,34-51,53-56,64-65H,21-30H2,1-19H3/t31-,32-,34?,35+,36?,37?,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,53-,54-,55-,56+,60-,61+,62+,63+/m0/s1
• InChIKey: GUSKVBHJRINLMC-FRPQIOMPSA-N
• XLogP: 5.70
• TPSA: 240.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate (CID 10441384) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate is COC(=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]5OC[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)[C@H](O)C[C@]34C)C2(C)C)[C@H](OC)[C@@H](OC)[C@@H]1OC.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate?

The InChIKey is GUSKVBHJRINLMC-FRPQIOMPSA-N. The full InChI is InChI=1S/C63H104O22/c1-31-40(68-10)43(70-12)48(74-16)54(79-31)82-42-35(64)30-78-53(51(42)84-55-49(75-17)44(71-13)41(69-11)32(2)80-55)85-57(67)63-27-26-58(3,4)28-34(63)33-20-21-37-60(7)24-23-39(59(5,6)36(60)22-25-61(37,8)62(33,9)29-38(63)65)81-56-50(76-18)46(73-15)45(72-14)47(83-56)52(66)77-19/h20,31-32,34-51,53-56,64-65H,21-30H2,1-19H3/t31-,32-,34?,35+,36?,37?,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,53-,54-,55-,56+,60-,61+,62+,63+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate has a molecular weight of 1213.50 g/mol, XLogP of 5.70, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8-hydroxy-8a-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4,5-trimethoxyoxane-2-carboxylate is sourced from PubChem (CID 10441384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).