(1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde

C182H188O35 — CID 140537294

About (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde

(1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde (PubChem CID 140537294) has the molecular formula C182H188O35 and a molecular weight of 2935.47 g/mol. Its IUPAC name is (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde.

Molecular Properties

• Compound Name: (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde
• PubChem CID: 140537294
• Molecular Formula: C182H188O35
• Molecular Weight: 2935.47 g/mol
• Exact Mass: 2933.29
• IUPAC Name: (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde
• SMILES: O=C[C@H]1O[C@@H]2O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]1C(OCc1ccccc1)C2OCc1ccccc1
• InChI: InChI=1S/C182H188O35/c183-101-148-155-162(190-108-134-73-33-7-34-74-134)169(197-115-141-87-47-14-48-88-141)176(204-148)212-156-149(122-184-102-128-61-21-1-22-62-128)206-178(171(199-117-143-91-51-16-52-92-143)163(156)191-109-135-75-35-8-36-76-135)214-158-151(124-186-104-130-65-25-3-26-66-130)208-180(173(201-119-145-95-55-18-56-96-145)165(158)193-111-137-79-39-10-40-80-137)216-160-153(126-188-106-132-69-29-5-30-70-132)210-182(175(203-121-147-99-59-20-60-100-147)167(160)195-113-139-83-43-12-44-84-139)217-161-154(127-189-107-133-71-31-6-32-72-133)209-181(174(202-120-146-97-57-19-58-98-146)168(161)196-114-140-85-45-13-46-86-140)215-159-152(125-187-105-131-67-27-4-28-68-131)207-179(172(200-118-144-93-53-17-54-94-144)166(159)194-112-138-81-41-11-42-82-138)213-157-150(123-185-103-129-63-23-2-24-64-129)205-177(211-155)170(198-116-142-89-49-15-50-90-142)164(157)192-110-136-77-37-9-38-78-136/h1-101,148-182H,102-127H2/t148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162?,163?,164?,165?,166?,167?,168?,169?,170?,171?,172?,173?,174?,175?,176-,177-,178-,179-,180-,181-,182-/m1/s1
• InChIKey: OJWBLQLZAWHLKG-JPLFUPGFSA-N
• XLogP: 29.47
• TPSA: 330.89 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 67
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2935.47
LogP ≤ 5	29.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde?

The IUPAC name of (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde (CID 140537294) is (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde.

What is the SMILES notation for (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde?

The canonical SMILES for (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde is O=C[C@H]1O[C@@H]2O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](O[C@@H]3COCc3ccccc3)O[C@H]1C(OCc1ccccc1)C2OCc1ccccc1.

What is the InChIKey of (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde?

The InChIKey is OJWBLQLZAWHLKG-JPLFUPGFSA-N. The full InChI is InChI=1S/C182H188O35/c183-101-148-155-162(190-108-134-73-33-7-34-74-134)169(197-115-141-87-47-14-48-88-141)176(204-148)212-156-149(122-184-102-128-61-21-1-22-62-128)206-178(171(199-117-143-91-51-16-52-92-143)163(156)191-109-135-75-35-8-36-76-135)214-158-151(124-186-104-130-65-25-3-26-66-130)208-180(173(201-119-145-95-55-18-56-96-145)165(158)193-111-137-79-39-10-40-80-137)216-160-153(126-188-106-132-69-29-5-30-70-132)210-182(175(203-121-147-99-59-20-60-100-147)167(160)195-113-139-83-43-12-44-84-139)217-161-154(127-189-107-133-71-31-6-32-72-133)209-181(174(202-120-146-97-57-19-58-98-146)168(161)196-114-140-85-45-13-46-86-140)215-159-152(125-187-105-131-67-27-4-28-68-131)207-179(172(200-118-144-93-53-17-54-94-144)166(159)194-112-138-81-41-11-42-82-138)213-157-150(123-185-103-129-63-23-2-24-64-129)205-177(211-155)170(198-116-142-89-49-15-50-90-142)164(157)192-110-136-77-37-9-38-78-136/h1-101,148-182H,102-127H2/t148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162?,163?,164?,165?,166?,167?,168?,169?,170?,171?,172?,173?,174?,175?,176-,177-,178-,179-,180-,181-,182-/m1/s1.

What are the key properties of (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde?

(1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde has a molecular weight of 2935.47 g/mol, XLogP of 29.47, 67 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde is sourced from PubChem (CID 140537294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).