[(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate

C194H378O19Si2 — CID 153420979

About [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate

[(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate (PubChem CID 153420979) has the molecular formula C194H378O19Si2 and a molecular weight of 3071.31 g/mol. Its IUPAC name is [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate.

Molecular Properties

• Compound Name: [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
• PubChem CID: 153420979
• Molecular Formula: C194H378O19Si2
• Molecular Weight: 3071.31 g/mol
• Exact Mass: 3068.82
• IUPAC Name: [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1O[C@H](OC2O[C@@H](COC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]3C[C@@H]3[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C194H378O19Si2/c1-19-23-27-31-35-39-43-47-51-55-57-59-61-71-85-97-109-121-133-145-157-173(177(212-214(15,16)193(9,10)11)159-147-135-123-111-99-87-73-65-63-69-83-95-107-119-131-143-155-171-163-175(171)167(5)151-139-127-115-103-91-79-75-77-89-101-113-125-137-149-161-181(195)207-169(7)153-141-129-117-105-93-81-67-53-49-45-41-37-33-29-25-21-3)189(203)205-165-179-183(197)185(199)187(201)191(209-179)211-192-188(202)186(200)184(198)180(210-192)166-206-190(204)174(158-146-134-122-110-98-86-72-62-60-58-56-52-48-44-40-36-32-28-24-20-2)178(213-215(17,18)194(12,13)14)160-148-136-124-112-100-88-74-66-64-70-84-96-108-120-132-144-156-172-164-176(172)168(6)152-140-128-116-104-92-80-76-78-90-102-114-126-138-150-162-182(196)208-170(8)154-142-130-118-106-94-82-68-54-50-46-42-38-34-30-26-22-4/h167-180,183-188,191-192,197-202H,19-166H2,1-18H3/t167-,168-,169-,170-,171-,172-,173+,174+,175+,176+,177+,178+,179-,180?,183?,184+,185-,186-,187?,188?,191?,192+/m0/s1
• InChIKey: ODEBSWBFOISKLD-WFUWVGBBSA-N
• XLogP: 60.38
• TPSA: 272.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 166
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3071.31
LogP ≤ 5	60.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?

The IUPAC name of [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate (CID 153420979) is [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate.

What is the SMILES notation for [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?

The canonical SMILES for [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate is CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1O[C@H](OC2O[C@@H](COC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]3C[C@@H]3[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?

The InChIKey is ODEBSWBFOISKLD-WFUWVGBBSA-N. The full InChI is InChI=1S/C194H378O19Si2/c1-19-23-27-31-35-39-43-47-51-55-57-59-61-71-85-97-109-121-133-145-157-173(177(212-214(15,16)193(9,10)11)159-147-135-123-111-99-87-73-65-63-69-83-95-107-119-131-143-155-171-163-175(171)167(5)151-139-127-115-103-91-79-75-77-89-101-113-125-137-149-161-181(195)207-169(7)153-141-129-117-105-93-81-67-53-49-45-41-37-33-29-25-21-3)189(203)205-165-179-183(197)185(199)187(201)191(209-179)211-192-188(202)186(200)184(198)180(210-192)166-206-190(204)174(158-146-134-122-110-98-86-72-62-60-58-56-52-48-44-40-36-32-28-24-20-2)178(213-215(17,18)194(12,13)14)160-148-136-124-112-100-88-74-66-64-70-84-96-108-120-132-144-156-172-164-176(172)168(6)152-140-128-116-104-92-80-76-78-90-102-114-126-138-150-162-182(196)208-170(8)154-142-130-118-106-94-82-68-54-50-46-42-38-34-30-26-22-4/h167-180,183-188,191-192,197-202H,19-166H2,1-18H3/t167-,168-,169-,170-,171-,172-,173+,174+,175+,176+,177+,178+,179-,180?,183?,184+,185-,186-,187?,188?,191?,192+/m0/s1.

What are the key properties of [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?

[(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate has a molecular weight of 3071.31 g/mol, XLogP of 60.38, 166 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-6-[(2R,4S,5S)-6-[[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate is sourced from PubChem (CID 153420979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).