[(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate

C52H84O16 — CID 11147421

IUPAC[(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate
SMILESCCOC(C)O[C@@H]1CO[C@]2(C1)O[C@@H]1[C@H](O[C@H]3C[C@H]4O[C@H]5C[C@H]6O[C@H]7C[C@@H](OC(C)=O)CC[C@H]8O[C@H]9CCCO[C@@H]9C[C@@H]8O[C@@H]7CC[C@@H]6O[C@@H]5CCC[C@@H]4O[C@@H]3[C@@H](C)[C@@H]1OC(C)OCC)[C@@H](C)[C@@H]2C
InChIInChI=1S/C52H84O16/c1-9-54-31(7)59-34-25-52(57-26-34)29(5)27(3)49-51(68-52)50(60-32(8)55-10-2)28(4)48-47(67-49)24-46-37(66-48)14-11-13-36-44(65-46)23-45-40(62-36)19-18-39-42(64-45)21-33(58-30(6)53)16-17-38-43(63-39)22-41-35(61-38)15-12-20-56-41/h27-29,31-51H,9-26H2,1-8H3/t27-,28+,29-,31?,32?,33-,34-,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48+,49+,50-,51+,52+/m0/s1
InChIKeyUZKYURYRWWFDLY-NREVLLQTSA-N
MW965.23 g/mol
LogP6.72
Rot. Bonds9

About [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate

[(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate (PubChem CID 11147421) has the molecular formula C52H84O16 and a molecular weight of 965.23 g/mol. Its IUPAC name is [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate
PubChem CID11147421
Molecular FormulaC52H84O16
Molecular Weight965.23 g/mol
Exact Mass964.58
IUPAC Name[(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate
SMILESCCOC(C)O[C@@H]1CO[C@]2(C1)O[C@@H]1[C@H](O[C@H]3C[C@H]4O[C@H]5C[C@H]6O[C@H]7C[C@@H](OC(C)=O)CC[C@H]8O[C@H]9CCCO[C@@H]9C[C@@H]8O[C@@H]7CC[C@@H]6O[C@@H]5CCC[C@@H]4O[C@@H]3[C@@H](C)[C@@H]1OC(C)OCC)[C@@H](C)[C@@H]2C
InChIInChI=1S/C52H84O16/c1-9-54-31(7)59-34-25-52(57-26-34)29(5)27(3)49-51(68-52)50(60-32(8)55-10-2)28(4)48-47(67-49)24-46-37(66-48)14-11-13-36-44(65-46)23-45-40(62-36)19-18-39-42(64-45)21-33(58-30(6)53)16-17-38-43(63-39)22-41-35(61-38)15-12-20-56-41/h27-29,31-51H,9-26H2,1-8H3/t27-,28+,29-,31?,32?,33-,34-,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48+,49+,50-,51+,52+/m0/s1
InChIKeyUZKYURYRWWFDLY-NREVLLQTSA-N
XLogP6.72
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.23
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate?
The IUPAC name of [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate (CID 11147421) is [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate.
What is the SMILES notation for [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate?
The canonical SMILES for [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate is CCOC(C)O[C@@H]1CO[C@]2(C1)O[C@@H]1[C@H](O[C@H]3C[C@H]4O[C@H]5C[C@H]6O[C@H]7C[C@@H](OC(C)=O)CC[C@H]8O[C@H]9CCCO[C@@H]9C[C@@H]8O[C@@H]7CC[C@@H]6O[C@@H]5CCC[C@@H]4O[C@@H]3[C@@H](C)[C@@H]1OC(C)OCC)[C@@H](C)[C@@H]2C.
What is the InChIKey of [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate?
The InChIKey is UZKYURYRWWFDLY-NREVLLQTSA-N. The full InChI is InChI=1S/C52H84O16/c1-9-54-31(7)59-34-25-52(57-26-34)29(5)27(3)49-51(68-52)50(60-32(8)55-10-2)28(4)48-47(67-49)24-46-37(66-48)14-11-13-36-44(65-46)23-45-40(62-36)19-18-39-42(64-45)21-33(58-30(6)53)16-17-38-43(63-39)22-41-35(61-38)15-12-20-56-41/h27-29,31-51H,9-26H2,1-8H3/t27-,28+,29-,31?,32?,33-,34-,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48+,49+,50-,51+,52+/m0/s1.
What are the key properties of [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate?
[(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate has a molecular weight of 965.23 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4'S,5R,7S,9R,10S,11S,12R,14R,15S,16R,17R,19S,23R,25S,28R,30S,32R,37S,39R,42S,44S)-4',15-bis(1-ethoxyethoxy)-10,11,16-trimethylspiro[4,8,13,18,24,29,33,38,45-nonaoxanonacyclo[23.20.0.03,23.05,19.07,17.09,14.028,44.030,39.032,37]pentatetracontane-12,2'-oxolane]-42-yl] acetate is sourced from PubChem (CID 11147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).