4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate

C91H130O14 — CID 54581448

IUPAC4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate
SMILESCOc1cc(/C=C/C(O)=C/C(O)/C=C/c2ccc(OC(=O)CCC(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6[C@@](C)(CC[C@@H]7C(C)(C)[C@H](OC)CC[C@]76C)CC5=CC[C@@H]4C3(C)C)c(OC)c2)ccc1OC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@H](OC)CC[C@]54C)CC3=CC[C@@H]2C1(C)C
InChIInChI=1S/C91H130O14/c1-82(2)70-39-45-86(9)54-58-23-31-68-84(5,6)76(43-47-88(68,11)62(58)27-33-72(86)90(70,13)49-41-74(82)100-17)104-80(96)37-35-78(94)102-64-29-21-56(51-66(64)98-15)19-25-60(92)53-61(93)26-20-57-22-30-65(67(52-57)99-16)103-79(95)36-38-81(97)105-77-44-48-89(12)63-28-34-73-87(10,55-59(63)24-32-69(89)85(77,7)8)46-40-71-83(3,4)75(101-18)42-50-91(71,73)14/h19-26,29-30,51-53,60,62-63,68-77,92-93H,27-28,31-50,54-55H2,1-18H3/b25-19+,26-20+,61-53-/t60?,62-,63-,68-,69-,70-,71-,72+,73+,74-,75-,76-,77-,86+,87+,88+,89+,90-,91-/m1/s1
InChIKeyRFGDHVNYPNFJIJ-JYISBJTQSA-N
MW1448.03 g/mol
LogP20.32
Rot. Bonds19

About 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate

4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate (PubChem CID 54581448) has the molecular formula C91H130O14 and a molecular weight of 1448.03 g/mol. Its IUPAC name is 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate
PubChem CID54581448
Molecular FormulaC91H130O14
Molecular Weight1448.03 g/mol
Exact Mass1446.95
IUPAC Name4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate
SMILESCOc1cc(/C=C/C(O)=C/C(O)/C=C/c2ccc(OC(=O)CCC(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6[C@@](C)(CC[C@@H]7C(C)(C)[C@H](OC)CC[C@]76C)CC5=CC[C@@H]4C3(C)C)c(OC)c2)ccc1OC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@H](OC)CC[C@]54C)CC3=CC[C@@H]2C1(C)C
InChIInChI=1S/C91H130O14/c1-82(2)70-39-45-86(9)54-58-23-31-68-84(5,6)76(43-47-88(68,11)62(58)27-33-72(86)90(70,13)49-41-74(82)100-17)104-80(96)37-35-78(94)102-64-29-21-56(51-66(64)98-15)19-25-60(92)53-61(93)26-20-57-22-30-65(67(52-57)99-16)103-79(95)36-38-81(97)105-77-44-48-89(12)63-28-34-73-87(10,55-59(63)24-32-69(89)85(77,7)8)46-40-71-83(3,4)75(101-18)42-50-91(71,73)14/h19-26,29-30,51-53,60,62-63,68-77,92-93H,27-28,31-50,54-55H2,1-18H3/b25-19+,26-20+,61-53-/t60?,62-,63-,68-,69-,70-,71-,72+,73+,74-,75-,76-,77-,86+,87+,88+,89+,90-,91-/m1/s1
InChIKeyRFGDHVNYPNFJIJ-JYISBJTQSA-N
XLogP20.32
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.03
LogP ≤ 520.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate with MolForge

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Related Compounds

[(3S,6R,8S,11R,12S,15R,16R,19S,21R)-19-acetyloxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-diacetyloxyphenyl)propanoate
CID 162986720
3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
CID 85418700
4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate
CID 102284946
(1S,6R,7S,8S,11R,12S,15R,16R,19S,21S)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
CID 162942351
[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162924772
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060687
(3S,6S,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060689
8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162924614
7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 72976421
[(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11192718
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102147414
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162974168

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate?
The IUPAC name of 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate (CID 54581448) is 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate.
What is the SMILES notation for 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate?
The canonical SMILES for 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate is COc1cc(/C=C/C(O)=C/C(O)/C=C/c2ccc(OC(=O)CCC(=O)O[C@@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6[C@@](C)(CC[C@@H]7C(C)(C)[C@H](OC)CC[C@]76C)CC5=CC[C@@H]4C3(C)C)c(OC)c2)ccc1OC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@H](OC)CC[C@]54C)CC3=CC[C@@H]2C1(C)C.
What is the InChIKey of 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate?
The InChIKey is RFGDHVNYPNFJIJ-JYISBJTQSA-N. The full InChI is InChI=1S/C91H130O14/c1-82(2)70-39-45-86(9)54-58-23-31-68-84(5,6)76(43-47-88(68,11)62(58)27-33-72(86)90(70,13)49-41-74(82)100-17)104-80(96)37-35-78(94)102-64-29-21-56(51-66(64)98-15)19-25-60(92)53-61(93)26-20-57-22-30-65(67(52-57)99-16)103-79(95)36-38-81(97)105-77-44-48-89(12)63-28-34-73-87(10,55-59(63)24-32-69(89)85(77,7)8)46-40-71-83(3,4)75(101-18)42-50-91(71,73)14/h19-26,29-30,51-53,60,62-63,68-77,92-93H,27-28,31-50,54-55H2,1-18H3/b25-19+,26-20+,61-53-/t60?,62-,63-,68-,69-,70-,71-,72+,73+,74-,75-,76-,77-,86+,87+,88+,89+,90-,91-/m1/s1.
What are the key properties of 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate?
4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate has a molecular weight of 1448.03 g/mol, XLogP of 20.32, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate is sourced from PubChem (CID 54581448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).