[(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate

C50H38O4 — CID 135030351

IUPAC[(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccc3c(c2-c2cc4c(cc21)[C@H](OC(C)=O)Cc1ccc2c(c1-4)-c1c(ccc4ccccc14)CC2)-c1c(ccc2ccccc12)CC3
InChIInChI=1S/C50H38O4/c1-27(51)53-43-23-35-21-19-33-17-15-31-13-11-29-7-3-5-9-37(29)45(31)49(33)47(35)41-26-42-40(25-39(41)43)44(54-28(2)52)24-36-22-20-34-18-16-32-14-12-30-8-4-6-10-38(30)46(32)50(34)48(36)42/h3-14,19-22,25-26,43-44H,15-18,23-24H2,1-2H3/t43-,44-/m1/s1
InChIKeyMPXPUQURQDGZJF-NDOUMJCMSA-N
MW702.85 g/mol
LogP11.18
Rot. Bonds2

About [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate

[(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate (PubChem CID 135030351) has the molecular formula C50H38O4 and a molecular weight of 702.85 g/mol. Its IUPAC name is [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate.

Molecular Properties

Compound Name[(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate
PubChem CID135030351
Molecular FormulaC50H38O4
Molecular Weight702.85 g/mol
Exact Mass702.28
IUPAC Name[(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccc3c(c2-c2cc4c(cc21)[C@H](OC(C)=O)Cc1ccc2c(c1-4)-c1c(ccc4ccccc14)CC2)-c1c(ccc2ccccc12)CC3
InChIInChI=1S/C50H38O4/c1-27(51)53-43-23-35-21-19-33-17-15-31-13-11-29-7-3-5-9-37(29)45(31)49(33)47(35)41-26-42-40(25-39(41)43)44(54-28(2)52)24-36-22-20-34-18-16-32-14-12-30-8-4-6-10-38(30)46(32)50(34)48(36)42/h3-14,19-22,25-26,43-44H,15-18,23-24H2,1-2H3/t43-,44-/m1/s1
InChIKeyMPXPUQURQDGZJF-NDOUMJCMSA-N
XLogP11.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate?
The IUPAC name of [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate (CID 135030351) is [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate.
What is the SMILES notation for [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate?
The canonical SMILES for [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate is CC(=O)O[C@@H]1Cc2ccc3c(c2-c2cc4c(cc21)[C@H](OC(C)=O)Cc1ccc2c(c1-4)-c1c(ccc4ccccc14)CC2)-c1c(ccc2ccccc12)CC3.
What is the InChIKey of [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate?
The InChIKey is MPXPUQURQDGZJF-NDOUMJCMSA-N. The full InChI is InChI=1S/C50H38O4/c1-27(51)53-43-23-35-21-19-33-17-15-31-13-11-29-7-3-5-9-37(29)45(31)49(33)47(35)41-26-42-40(25-39(41)43)44(54-28(2)52)24-36-22-20-34-18-16-32-14-12-30-8-4-6-10-38(30)46(32)50(34)48(36)42/h3-14,19-22,25-26,43-44H,15-18,23-24H2,1-2H3/t43-,44-/m1/s1.
What are the key properties of [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate?
[(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate has a molecular weight of 702.85 g/mol, XLogP of 11.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(23R,27R)-27-acetyloxy-23-undecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4(21),5(18),6(15),7,9,11,13,19,24,29(46),30,32(45),35(44),36,38,40,42-nonadecaenyl] acetate is sourced from PubChem (CID 135030351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).