[(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate

C188H364O19Si — CID 153420966

IUPAC[(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[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](O)CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C188H364O19Si/c1-14-18-22-26-30-34-38-42-46-50-52-54-56-66-80-92-104-116-128-140-152-168(172(189)154-142-130-118-106-94-82-68-60-58-64-78-90-102-114-126-138-150-166-158-170(166)162(5)146-134-122-110-98-86-74-70-72-84-96-108-120-132-144-156-176(190)202-164(7)148-136-124-112-100-88-76-62-48-44-40-36-32-28-24-20-16-3)184(198)200-160-174-178(192)180(194)182(196)186(204-174)206-187-183(197)181(195)179(193)175(205-187)161-201-185(199)169(153-141-129-117-105-93-81-67-57-55-53-51-47-43-39-35-31-27-23-19-15-2)173(207-208(12,13)188(9,10)11)155-143-131-119-107-95-83-69-61-59-65-79-91-103-115-127-139-151-167-159-171(167)163(6)147-135-123-111-99-87-75-71-73-85-97-109-121-133-145-157-177(191)203-165(8)149-137-125-113-101-89-77-63-49-45-41-37-33-29-25-21-17-4/h162-175,178-183,186-187,189,192-197H,14-161H2,1-13H3/t162-,163-,164-,165-,166-,167-,168+,169+,170+,171+,172+,173+,174?,175-,178+,179?,180-,181-,182?,183?,186+,187?/m0/s1
InChIKeyNKFZYOVJRZVYRS-XMWOJLCXSA-N
MW2957.05 g/mol
LogP57.35
Rot. Bonds164

About [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate

[(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate (PubChem CID 153420966) has the molecular formula C188H364O19Si and a molecular weight of 2957.05 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
PubChem CID153420966
Molecular FormulaC188H364O19Si
Molecular Weight2957.05 g/mol
Exact Mass2954.73
IUPAC Name[(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[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](O)CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C188H364O19Si/c1-14-18-22-26-30-34-38-42-46-50-52-54-56-66-80-92-104-116-128-140-152-168(172(189)154-142-130-118-106-94-82-68-60-58-64-78-90-102-114-126-138-150-166-158-170(166)162(5)146-134-122-110-98-86-74-70-72-84-96-108-120-132-144-156-176(190)202-164(7)148-136-124-112-100-88-76-62-48-44-40-36-32-28-24-20-16-3)184(198)200-160-174-178(192)180(194)182(196)186(204-174)206-187-183(197)181(195)179(193)175(205-187)161-201-185(199)169(153-141-129-117-105-93-81-67-57-55-53-51-47-43-39-35-31-27-23-19-15-2)173(207-208(12,13)188(9,10)11)155-143-131-119-107-95-83-69-61-59-65-79-91-103-115-127-139-151-167-159-171(167)163(6)147-135-123-111-99-87-75-71-73-85-97-109-121-133-145-157-177(191)203-165(8)149-137-125-113-101-89-77-63-49-45-41-37-33-29-25-21-17-4/h162-175,178-183,186-187,189,192-197H,14-161H2,1-13H3/t162-,163-,164-,165-,166-,167-,168+,169+,170+,171+,172+,173+,174?,175-,178+,179?,180-,181-,182?,183?,186+,187?/m0/s1
InChIKeyNKFZYOVJRZVYRS-XMWOJLCXSA-N
XLogP57.35
TPSA283.73 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds164
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002957.05
LogP ≤ 557.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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'}

Analyze [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
The IUPAC name of [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate (CID 153420966) is [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate.
What is the SMILES notation for [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
The canonical SMILES for [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-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](O)CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
The InChIKey is NKFZYOVJRZVYRS-XMWOJLCXSA-N. The full InChI is InChI=1S/C188H364O19Si/c1-14-18-22-26-30-34-38-42-46-50-52-54-56-66-80-92-104-116-128-140-152-168(172(189)154-142-130-118-106-94-82-68-60-58-64-78-90-102-114-126-138-150-166-158-170(166)162(5)146-134-122-110-98-86-74-70-72-84-96-108-120-132-144-156-176(190)202-164(7)148-136-124-112-100-88-76-62-48-44-40-36-32-28-24-20-16-3)184(198)200-160-174-178(192)180(194)182(196)186(204-174)206-187-183(197)181(195)179(193)175(205-187)161-201-185(199)169(153-141-129-117-105-93-81-67-57-55-53-51-47-43-39-35-31-27-23-19-15-2)173(207-208(12,13)188(9,10)11)155-143-131-119-107-95-83-69-61-59-65-79-91-103-115-127-139-151-167-159-171(167)163(6)147-135-123-111-99-87-75-71-73-85-97-109-121-133-145-157-177(191)203-165(8)149-137-125-113-101-89-77-63-49-45-41-37-33-29-25-21-17-4/h162-175,178-183,186-187,189,192-197H,14-161H2,1-13H3/t162-,163-,164-,165-,166-,167-,168+,169+,170+,171+,172+,173+,174?,175-,178+,179?,180-,181-,182?,183?,186+,187?/m0/s1.
What are the key properties of [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
[(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate has a molecular weight of 2957.05 g/mol, XLogP of 57.35, 164 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[(4S,6S)-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-hydroxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate is sourced from PubChem (CID 153420966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).