methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate

C101H120O22 — CID 163741300

About methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate

methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 163741300) has the molecular formula C101H120O22 and a molecular weight of 1686.05 g/mol. Its IUPAC name is methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 163741300
• Molecular Formula: C101H120O22
• Molecular Weight: 1686.05 g/mol
• Exact Mass: 1684.83
• IUPAC Name: methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](O[C@H]2CCC3(C)C4CC=C5C(CC(O)[C@@]6(C(=O)OC)CCC(C)(C)CC56)C(C)C4(C)CCC3C2(C)C=O)C(O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(O[C@@H]2OC[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C101H120O22/c1-64-74-53-80(104)101(96(107)109-9)52-51-97(3,4)54-75(101)73(74)45-46-78-98(64,5)49-47-79-99(78,6)50-48-81(100(79,7)63-102)119-95-90(123-94-89(120-91(105)72-43-29-16-30-44-72)84(114-59-70-39-25-14-26-40-70)83(113-58-69-37-23-13-24-38-69)77(118-94)61-110-55-66-31-17-10-18-32-66)86(85(117-65(2)103)87(122-95)92(106)108-8)121-93-88(115-60-71-41-27-15-28-42-71)82(112-57-68-35-21-12-22-36-68)76(62-116-93)111-56-67-33-19-11-20-34-67/h10-45,63-64,74-90,93-95,104H,46-62H2,1-9H3/t64?,74?,75?,76-,77?,78?,79?,80?,81+,82?,83+,84?,85+,86?,87?,88?,89?,90?,93+,94+,95-,98?,99?,100?,101-/m1/s1
• InChIKey: LHZCGQBABZWYSU-VNFNDHAPSA-N
• XLogP: 15.79
• TPSA: 253.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.05
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate (CID 163741300) is methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@H]2CCC3(C)C4CC=C5C(CC(O)[C@@]6(C(=O)OC)CCC(C)(C)CC56)C(C)C4(C)CCC3C2(C)C=O)C(O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(O[C@@H]2OC[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is LHZCGQBABZWYSU-VNFNDHAPSA-N. The full InChI is InChI=1S/C101H120O22/c1-64-74-53-80(104)101(96(107)109-9)52-51-97(3,4)54-75(101)73(74)45-46-78-98(64,5)49-47-79-99(78,6)50-48-81(100(79,7)63-102)119-95-90(123-94-89(120-91(105)72-43-29-16-30-44-72)84(114-59-70-39-25-14-26-40-70)83(113-58-69-37-23-13-24-38-69)77(118-94)61-110-55-66-31-17-10-18-32-66)86(85(117-65(2)103)87(122-95)92(106)108-8)121-93-88(115-60-71-41-27-15-28-42-71)82(112-57-68-35-21-12-22-36-68)76(62-116-93)111-56-67-33-19-11-20-34-67/h10-45,63-64,74-90,93-95,104H,46-62H2,1-9H3/t64?,74?,75?,76-,77?,78?,79?,80?,81+,82?,83+,84?,85+,86?,87?,88?,89?,90?,93+,94+,95-,98?,99?,100?,101-/m1/s1.

What are the key properties of methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1686.05 g/mol, XLogP of 15.79, 31 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6R)-3-acetyloxy-5-[(2S,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(8S,21R)-7-formyl-22-hydroxy-21-methoxycarbonyl-2,3,7,11,18,18-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-14-enyl]oxy]-4-[(2S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163741300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).