2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid

C99H144O12 — CID 100963608

IUPAC2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid
SMILESCOc1c2cc(C(C)(C)CC(C)(C)C)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)C2
InChIInChI=1S/C99H144O12/c1-88(2,3)55-94(19,20)73-40-61-34-67-46-76(97(25,26)58-91(10,11)12)48-69(85(67)109-52-79(100)101)36-63-42-74(95(21,22)56-89(4,5)6)44-65(83(63)107-32)38-71-50-78(99(29,30)60-93(16,17)18)51-72(87(71)111-54-81(104)105)39-66-45-75(96(23,24)57-90(7,8)9)43-64(84(66)108-33)37-70-49-77(98(27,28)59-92(13,14)15)47-68(86(70)110-53-80(102)103)35-62(41-73)82(61)106-31/h40-51H,34-39,52-60H2,1-33H3,(H,100,101)(H,102,103)(H,104,105)
InChIKeyPOUROAXGAAPLKF-UHFFFAOYSA-N
MW1526.23 g/mol
LogP24.24
Rot. Bonds24

About 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid

2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid (PubChem CID 100963608) has the molecular formula C99H144O12 and a molecular weight of 1526.23 g/mol. Its IUPAC name is 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid
PubChem CID100963608
Molecular FormulaC99H144O12
Molecular Weight1526.23 g/mol
Exact Mass1525.07
IUPAC Name2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid
SMILESCOc1c2cc(C(C)(C)CC(C)(C)C)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)C2
InChIInChI=1S/C99H144O12/c1-88(2,3)55-94(19,20)73-40-61-34-67-46-76(97(25,26)58-91(10,11)12)48-69(85(67)109-52-79(100)101)36-63-42-74(95(21,22)56-89(4,5)6)44-65(83(63)107-32)38-71-50-78(99(29,30)60-93(16,17)18)51-72(87(71)111-54-81(104)105)39-66-45-75(96(23,24)57-90(7,8)9)43-64(84(66)108-33)37-70-49-77(98(27,28)59-92(13,14)15)47-68(86(70)110-53-80(102)103)35-62(41-73)82(61)106-31/h40-51H,34-39,52-60H2,1-33H3,(H,100,101)(H,102,103)(H,104,105)
InChIKeyPOUROAXGAAPLKF-UHFFFAOYSA-N
XLogP24.24
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001526.23
LogP ≤ 524.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid (CID 100963608) is 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid is COc1c2cc(C(C)(C)CC(C)(C)C)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)C2.
What is the InChIKey of 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid?
The InChIKey is POUROAXGAAPLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H144O12/c1-88(2,3)55-94(19,20)73-40-61-34-67-46-76(97(25,26)58-91(10,11)12)48-69(85(67)109-52-79(100)101)36-63-42-74(95(21,22)56-89(4,5)6)44-65(83(63)107-32)38-71-50-78(99(29,30)60-93(16,17)18)51-72(87(71)111-54-81(104)105)39-66-45-75(96(23,24)57-90(7,8)9)43-64(84(66)108-33)37-70-49-77(98(27,28)59-92(13,14)15)47-68(86(70)110-53-80(102)103)35-62(41-73)82(61)106-31/h40-51H,34-39,52-60H2,1-33H3,(H,100,101)(H,102,103)(H,104,105).
What are the key properties of 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid?
2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid has a molecular weight of 1526.23 g/mol, XLogP of 24.24, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid is sourced from PubChem (CID 100963608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).