hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate

C127H90N8O12 — CID 89476374

IUPAChexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate
SMILESC#CC#CC#CC#CC#CC#CC#CC#COC(=O)Cc1cc2c(O)c(c1)CNC1CCCCC1NCc1cc(CC(=O)OCC#CC#CC#CC#CC#CC#CC#CC)cc(c1O)CNC1CCCCC1Nc1cc(CC(=O)OC#CC#CC#CC#CC#CC#CC#CC#C)cc(c1O)CNC1CCCCC1NCc1cc(CC(=O)OC#CC#CC#CC#CC#CC#CC#CC#C)cc(c1O)CNC1CCCCC1NC2
InChIInChI=1S/C127H90N8O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-77-144-120(136)89-100-81-104-93-128-111-69-57-58-70-112(111)129-95-106-83-101(90-121(137)145-78-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-107(125(106)141)96-132-115-73-61-62-74-116(115)133-99-110-87-103(92-123(139)147-80-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-119(127(110)143)135-118-76-64-63-75-117(118)134-98-109-86-102(91-122(138)146-79-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3)85-108(126(109)142)97-131-114-72-60-59-71-113(114)130-94-105(82-100)124(104)140/h1-2,4,81-88,111-118,128-135,140-143H,57-64,69-76,79,89-99H2,3H3
InChIKeyOHTPCFPPUWUOLJ-UHFFFAOYSA-N
MW1920.16 g/mol
LogP7.14
Rot. Bonds9

About hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate

hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate (PubChem CID 89476374) has the molecular formula C127H90N8O12 and a molecular weight of 1920.16 g/mol. Its IUPAC name is hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate.

Molecular Properties

Compound Namehexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate
PubChem CID89476374
Molecular FormulaC127H90N8O12
Molecular Weight1920.16 g/mol
Exact Mass1918.67
IUPAC Namehexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate
SMILESC#CC#CC#CC#CC#CC#CC#CC#COC(=O)Cc1cc2c(O)c(c1)CNC1CCCCC1NCc1cc(CC(=O)OCC#CC#CC#CC#CC#CC#CC#CC)cc(c1O)CNC1CCCCC1Nc1cc(CC(=O)OC#CC#CC#CC#CC#CC#CC#CC#C)cc(c1O)CNC1CCCCC1NCc1cc(CC(=O)OC#CC#CC#CC#CC#CC#CC#CC#C)cc(c1O)CNC1CCCCC1NC2
InChIInChI=1S/C127H90N8O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-77-144-120(136)89-100-81-104-93-128-111-69-57-58-70-112(111)129-95-106-83-101(90-121(137)145-78-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-107(125(106)141)96-132-115-73-61-62-74-116(115)133-99-110-87-103(92-123(139)147-80-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-119(127(110)143)135-118-76-64-63-75-117(118)134-98-109-86-102(91-122(138)146-79-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3)85-108(126(109)142)97-131-114-72-60-59-71-113(114)130-94-105(82-100)124(104)140/h1-2,4,81-88,111-118,128-135,140-143H,57-64,69-76,79,89-99H2,3H3
InChIKeyOHTPCFPPUWUOLJ-UHFFFAOYSA-N
XLogP7.14
TPSA282.36 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001920.16
LogP ≤ 57.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate?
The IUPAC name of hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate (CID 89476374) is hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate.
What is the SMILES notation for hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate?
The canonical SMILES for hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate is C#CC#CC#CC#CC#CC#CC#CC#COC(=O)Cc1cc2c(O)c(c1)CNC1CCCCC1NCc1cc(CC(=O)OCC#CC#CC#CC#CC#CC#CC#CC)cc(c1O)CNC1CCCCC1Nc1cc(CC(=O)OC#CC#CC#CC#CC#CC#CC#CC#C)cc(c1O)CNC1CCCCC1NCc1cc(CC(=O)OC#CC#CC#CC#CC#CC#CC#CC#C)cc(c1O)CNC1CCCCC1NC2.
What is the InChIKey of hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate?
The InChIKey is OHTPCFPPUWUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H90N8O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-77-144-120(136)89-100-81-104-93-128-111-69-57-58-70-112(111)129-95-106-83-101(90-121(137)145-78-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-107(125(106)141)96-132-115-73-61-62-74-116(115)133-99-110-87-103(92-123(139)147-80-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-119(127(110)143)135-118-76-64-63-75-117(118)134-98-109-86-102(91-122(138)146-79-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3)85-108(126(109)142)97-131-114-72-60-59-71-113(114)130-94-105(82-100)124(104)140/h1-2,4,81-88,111-118,128-135,140-143H,57-64,69-76,79,89-99H2,3H3.
What are the key properties of hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate?
hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate has a molecular weight of 1920.16 g/mol, XLogP of 7.14, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-2,4,6,8,10,12,14-heptaynyl 2-[28,43,58-tris(2-hexadeca-1,3,5,7,9,11,13,15-octaynoxy-2-oxoethyl)-60,61,62,63-tetrahydroxy-2,9,17,24,32,39,47,54-octazanonacyclo[54.3.1.111,15.126,30.141,45.03,8.018,23.033,38.048,53]trihexaconta-1(59),11,13,15(63),26(62),27,29,41(61),42,44,56(60),57-dodecaen-13-yl]acetate is sourced from PubChem (CID 89476374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).