[(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

C45H64O8 — CID 162986720

IUPAC[(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
SMILESCC(=O)Oc1ccc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)CC5=CC[C@H]6C(C)(C)[C@@H](OC(C)=O)CC[C@]6(C)[C@@H]5CC[C@@H]43)C2(C)C)cc1OC(C)=O
InChIInChI=1S/C45H64O8/c1-27(46)50-33-15-11-30(25-34(33)51-28(2)47)12-18-40(49)53-39-21-24-45(10)36(42(39,6)7)19-22-43(8)26-31-13-16-35-41(4,5)38(52-29(3)48)20-23-44(35,9)32(31)14-17-37(43)45/h11,13,15,25,32,35-39H,12,14,16-24,26H2,1-10H3/t32-,35+,36+,37+,38+,39+,43+,44-,45+/m1/s1
InChIKeyBMCQFHBQBSNFPD-VRFFKNNYSA-N
MW733.00 g/mol
LogP9.74
Rot. Bonds7

About [(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

[(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 (PubChem CID 162986720) has the molecular formula C45H64O8 and a molecular weight of 733.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162986720
Molecular FormulaC45H64O8
Molecular Weight733.00 g/mol
Exact Mass732.46
IUPAC Name[(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
SMILESCC(=O)Oc1ccc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)CC5=CC[C@H]6C(C)(C)[C@@H](OC(C)=O)CC[C@]6(C)[C@@H]5CC[C@@H]43)C2(C)C)cc1OC(C)=O
InChIInChI=1S/C45H64O8/c1-27(46)50-33-15-11-30(25-34(33)51-28(2)47)12-18-40(49)53-39-21-24-45(10)36(42(39,6)7)19-22-43(8)26-31-13-16-35-41(4,5)38(52-29(3)48)20-23-44(35,9)32(31)14-17-37(43)45/h11,13,15,25,32,35-39H,12,14,16-24,26H2,1-10H3/t32-,35+,36+,37+,38+,39+,43+,44-,45+/m1/s1
InChIKeyBMCQFHBQBSNFPD-VRFFKNNYSA-N
XLogP9.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.00
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
[(3S,6R,7S,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-dihydroxyphenyl)propanoate
CID 162865279
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,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 46704376
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
CID 162895943
(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
methyl (3S,6R,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-carboxylate
CID 91895436
(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate
CID 162849207
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1ccc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)CC5=CC[C@H]6C(C)(C)[C@@H](OC(C)=O)CC[C@]6(C)[C@@H]5CC[C@@H]43)C2(C)C)cc1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is BMCQFHBQBSNFPD-VRFFKNNYSA-N. The full InChI is InChI=1S/C45H64O8/c1-27(46)50-33-15-11-30(25-34(33)51-28(2)47)12-18-40(49)53-39-21-24-45(10)36(42(39,6)7)19-22-43(8)26-31-13-16-35-41(4,5)38(52-29(3)48)20-23-44(35,9)32(31)14-17-37(43)45/h11,13,15,25,32,35-39H,12,14,16-24,26H2,1-10H3/t32-,35+,36+,37+,38+,39+,43+,44-,45+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 733.00 g/mol, XLogP of 9.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162986720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).