(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid

C177H348O8S2 — CID 140640769

IUPAC(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@@H](CCCCCCCCCCCCCCCC[C@H](C)C1CC1CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCSCSCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCC1CC1[C@@H](C)CCCCCCCCCCCCCCCC[C@@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(=O)O)OC
InChIInChI=1S/C177H348O8S2/c1-9-11-13-15-17-19-21-23-25-47-63-77-91-105-119-133-147-164(5)174(184-7)155-141-127-113-99-85-71-57-55-61-75-89-103-117-131-145-162(3)170-159-166(170)149-135-121-107-93-79-65-49-41-43-53-69-83-97-111-125-139-153-172(178)168(176(180)181)151-137-123-109-95-81-67-51-39-35-31-27-29-33-37-45-59-73-87-101-115-129-143-157-186-161-187-158-144-130-116-102-88-74-60-46-38-34-30-28-32-36-40-52-68-82-96-110-124-138-152-169(177(182)183)173(179)154-140-126-112-98-84-70-54-44-42-50-66-80-94-108-122-136-150-167-160-171(167)163(4)146-132-118-104-90-76-62-56-58-72-86-100-114-128-142-156-175(185-8)165(6)148-134-120-106-92-78-64-48-26-24-22-20-18-16-14-12-10-2/h162-175,178-179H,9-161H2,1-8H3,(H,180,181)(H,182,183)/t162-,163-,164-,165-,166?,167?,168+,169+,170?,171?,172+,173+,174+,175+/m0/s1
InChIKeyRAVXMAJDOMGHGY-MUYZAZRASA-N
MW2668.86 g/mol
LogP62.15
Rot. Bonds168

About (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid

(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid (PubChem CID 140640769) has the molecular formula C177H348O8S2 and a molecular weight of 2668.86 g/mol. Its IUPAC name is (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid.

Molecular Properties

Compound Name(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid
PubChem CID140640769
Molecular FormulaC177H348O8S2
Molecular Weight2668.86 g/mol
Exact Mass2666.63
IUPAC Name(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@@H](CCCCCCCCCCCCCCCC[C@H](C)C1CC1CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCSCSCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCC1CC1[C@@H](C)CCCCCCCCCCCCCCCC[C@@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(=O)O)OC
InChIInChI=1S/C177H348O8S2/c1-9-11-13-15-17-19-21-23-25-47-63-77-91-105-119-133-147-164(5)174(184-7)155-141-127-113-99-85-71-57-55-61-75-89-103-117-131-145-162(3)170-159-166(170)149-135-121-107-93-79-65-49-41-43-53-69-83-97-111-125-139-153-172(178)168(176(180)181)151-137-123-109-95-81-67-51-39-35-31-27-29-33-37-45-59-73-87-101-115-129-143-157-186-161-187-158-144-130-116-102-88-74-60-46-38-34-30-28-32-36-40-52-68-82-96-110-124-138-152-169(177(182)183)173(179)154-140-126-112-98-84-70-54-44-42-50-66-80-94-108-122-136-150-167-160-171(167)163(4)146-132-118-104-90-76-62-56-58-72-86-100-114-128-142-156-175(185-8)165(6)148-134-120-106-92-78-64-48-26-24-22-20-18-16-14-12-10-2/h162-175,178-179H,9-161H2,1-8H3,(H,180,181)(H,182,183)/t162-,163-,164-,165-,166?,167?,168+,169+,170?,171?,172+,173+,174+,175+/m0/s1
InChIKeyRAVXMAJDOMGHGY-MUYZAZRASA-N
XLogP62.15
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds168
Heavy Atoms187
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002668.86
LogP ≤ 562.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid?
The IUPAC name of (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid (CID 140640769) is (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid.
What is the SMILES notation for (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid?
The canonical SMILES for (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCC[C@H](C)[C@@H](CCCCCCCCCCCCCCCC[C@H](C)C1CC1CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCSCSCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCC1CC1[C@@H](C)CCCCCCCCCCCCCCCC[C@@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(=O)O)OC.
What is the InChIKey of (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid?
The InChIKey is RAVXMAJDOMGHGY-MUYZAZRASA-N. The full InChI is InChI=1S/C177H348O8S2/c1-9-11-13-15-17-19-21-23-25-47-63-77-91-105-119-133-147-164(5)174(184-7)155-141-127-113-99-85-71-57-55-61-75-89-103-117-131-145-162(3)170-159-166(170)149-135-121-107-93-79-65-49-41-43-53-69-83-97-111-125-139-153-172(178)168(176(180)181)151-137-123-109-95-81-67-51-39-35-31-27-29-33-37-45-59-73-87-101-115-129-143-157-186-161-187-158-144-130-116-102-88-74-60-46-38-34-30-28-32-36-40-52-68-82-96-110-124-138-152-169(177(182)183)173(179)154-140-126-112-98-84-70-54-44-42-50-66-80-94-108-122-136-150-167-160-171(167)163(4)146-132-118-104-90-76-62-56-58-72-86-100-114-128-142-156-175(185-8)165(6)148-134-120-106-92-78-64-48-26-24-22-20-18-16-14-12-10-2/h162-175,178-179H,9-161H2,1-8H3,(H,180,181)(H,182,183)/t162-,163-,164-,165-,166?,167?,168+,169+,170?,171?,172+,173+,174+,175+/m0/s1.
What are the key properties of (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid?
(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid has a molecular weight of 2668.86 g/mol, XLogP of 62.15, 168 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid is sourced from PubChem (CID 140640769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).