[8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C40H56O9 — CID 163008297

IUPAC[8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC2(C)C(O)C(O)CC3(C)C4CCC5C(C)(CCC6C(C)(CO)C(O)CCC56C)CC4=CC(=O)C32)ccc1O
InChIInChI=1S/C40H56O9/c1-36-15-13-31-37(2,16-14-32(45)39(31,4)21-41)30(36)11-9-25-24(19-36)18-27(43)34-38(25,3)20-28(44)35(47)40(34,5)22-49-33(46)12-8-23-7-10-26(42)29(17-23)48-6/h7-8,10,12,17-18,25,28,30-32,34-35,41-42,44-45,47H,9,11,13-16,19-22H2,1-6H3
InChIKeyDTYYFYAKSWDPTQ-UHFFFAOYSA-N
MW680.88 g/mol
LogP5.21
Rot. Bonds6

About [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163008297) has the molecular formula C40H56O9 and a molecular weight of 680.88 g/mol. Its IUPAC name is [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID163008297
Molecular FormulaC40H56O9
Molecular Weight680.88 g/mol
Exact Mass680.39
IUPAC Name[8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC2(C)C(O)C(O)CC3(C)C4CCC5C(C)(CCC6C(C)(CO)C(O)CCC56C)CC4=CC(=O)C32)ccc1O
InChIInChI=1S/C40H56O9/c1-36-15-13-31-37(2,16-14-32(45)39(31,4)21-41)30(36)11-9-25-24(19-36)18-27(43)34-38(25,3)20-28(44)35(47)40(34,5)22-49-33(46)12-8-23-7-10-26(42)29(17-23)48-6/h7-8,10,12,17-18,25,28,30-32,34-35,41-42,44-45,47H,9,11,13-16,19-22H2,1-6H3
InChIKeyDTYYFYAKSWDPTQ-UHFFFAOYSA-N
XLogP5.21
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

8,9,19-trihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162922542
methyl (3S,6S,7R,8S,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
CID 163006889
(4aS,6aR,6aR,6bR,8aS,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162944613
[(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
[(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
[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127051819
7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941885
(3S,6S,7S,8S,11R,12S,15S,16R,19R,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941891
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
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102272814
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde
CID 162844490
(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

Frequently Asked Questions

What is the IUPAC name of [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163008297) is [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2(C)C(O)C(O)CC3(C)C4CCC5C(C)(CCC6C(C)(CO)C(O)CCC56C)CC4=CC(=O)C32)ccc1O.
What is the InChIKey of [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is DTYYFYAKSWDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O9/c1-36-15-13-31-37(2,16-14-32(45)39(31,4)21-41)30(36)11-9-25-24(19-36)18-27(43)34-38(25,3)20-28(44)35(47)40(34,5)22-49-33(46)12-8-23-7-10-26(42)29(17-23)48-6/h7-8,10,12,17-18,25,28,30-32,34-35,41-42,44-45,47H,9,11,13-16,19-22H2,1-6H3.
What are the key properties of [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 680.88 g/mol, XLogP of 5.21, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163008297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).