carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C93H151NO46 — CID 158975356

About carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 158975356) has the molecular formula C93H151NO46 and a molecular weight of 2019.19 g/mol. Its IUPAC name is carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 158975356
• Molecular Formula: C93H151NO46
• Molecular Weight: 2019.19 g/mol
• Exact Mass: 2017.95
• IUPAC Name: carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1O[C@@H](O[C@@H]2C(O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](NC(=O)CCCCCCCCCCCOC3(O)CO[C@@H](CO)[C@H]3CO)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)[C@@H](O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O[C@@H]2OC[C@@](O)(CO)C2O)[C@H]1O.O=C=O
• InChI: InChI=1S/C92H151NO44.CO2/c1-41-58(105)61(108)65(112)78(126-41)134-72-57(93-56(104)18-16-14-12-10-9-11-13-15-17-27-125-92(119)40-123-49(31-95)45(92)30-94)50(32-96)128-82(74(72)136-79-67(114)63(110)69(42(2)127-79)131-77-68(115)70(47(101)35-121-77)132-83-75(116)90(118,38-99)39-124-83)137-84(117)91-26-25-85(3,4)28-44(91)43-19-20-53-86(5)23-22-55(87(6,37-98)52(86)21-24-88(53,7)89(43,8)29-54(91)103)130-81-73(135-80-66(113)62(109)60(107)51(33-97)129-80)71(48(102)36-122-81)133-76-64(111)59(106)46(100)34-120-76;2-1-3/h19,37,41-42,44-55,57-83,94-97,99-103,105-116,118-119H,9-18,20-36,38-40H2,1-8H3,(H,93,104);/t41?,42?,44?,45-,46-,47-,48-,49+,50?,51?,52-,53?,54?,55+,57+,58+,59+,60+,61+,62+,63?,64?,65?,66?,67+,68-,69+,70?,71+,72?,73?,74-,75?,76+,77+,78+,79+,80+,81+,82+,83+,86?,87-,88+,89-,90+,91-,92?;/m1./s1
• InChIKey: JOICHLCPXQMDJB-JGAXNKSCSA-N
• XLogP: -6.83
• TPSA: 728.81 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 46
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.19
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 158975356) is carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1O[C@@H](O[C@@H]2C(O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](NC(=O)CCCCCCCCCCCOC3(O)CO[C@@H](CO)[C@H]3CO)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)[C@@H](O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O[C@@H]2OC[C@@](O)(CO)C2O)[C@H]1O.O=C=O.

What is the InChIKey of carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is JOICHLCPXQMDJB-JGAXNKSCSA-N. The full InChI is InChI=1S/C92H151NO44.CO2/c1-41-58(105)61(108)65(112)78(126-41)134-72-57(93-56(104)18-16-14-12-10-9-11-13-15-17-27-125-92(119)40-123-49(31-95)45(92)30-94)50(32-96)128-82(74(72)136-79-67(114)63(110)69(42(2)127-79)131-77-68(115)70(47(101)35-121-77)132-83-75(116)90(118,38-99)39-124-83)137-84(117)91-26-25-85(3,4)28-44(91)43-19-20-53-86(5)23-22-55(87(6,37-98)52(86)21-24-88(53,7)89(43,8)29-54(91)103)130-81-73(135-80-66(113)62(109)60(107)51(33-97)129-80)71(48(102)36-122-81)133-76-64(111)59(106)46(100)34-120-76;2-1-3/h19,37,41-42,44-55,57-83,94-97,99-103,105-116,118-119H,9-18,20-36,38-40H2,1-8H3,(H,93,104);/t41?,42?,44?,45-,46-,47-,48-,49+,50?,51?,52-,53?,54?,55+,57+,58+,59+,60+,61+,62+,63?,64?,65?,66?,67+,68-,69+,70?,71+,72?,73?,74-,75?,76+,77+,78+,79+,80+,81+,82+,83+,86?,87-,88+,89-,90+,91-,92?;/m1./s1.

What are the key properties of carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 2019.19 g/mol, XLogP of -6.83, 36 rotatable bonds, 24 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[(2S,3R,5S)-3-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[12-[(4R,5R)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-3-yl]oxydodecanoylamino]-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 158975356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).