[(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

C39H58O7 — CID 162865279

IUPAC[(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
SMILESC[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)c(O)c4)[C@]3(C)CO)[C@H]1CC[C@@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIInChI=1S/C39H58O7/c1-35-17-14-31-37(3,19-16-33(39(31,5)23-41)46-34(45)13-7-24-6-10-27(42)28(43)20-24)29(35)12-9-26-25(21-35)8-11-30-36(26,2)18-15-32(44)38(30,4)22-40/h6,8,10,20,26,29-33,40-44H,7,9,11-19,21-23H2,1-5H3/t26-,29+,30-,31-,32-,33+,35+,36-,37-,38-,39-/m1/s1
InChIKeyIQTIXVDBOAAEEE-KWZKSOLFSA-N
MW638.89 g/mol
LogP6.68
Rot. Bonds6

About [(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

[(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 (PubChem CID 162865279) has the molecular formula C39H58O7 and a molecular weight of 638.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162865279
Molecular FormulaC39H58O7
Molecular Weight638.89 g/mol
Exact Mass638.42
IUPAC Name[(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
SMILESC[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)c(O)c4)[C@]3(C)CO)[C@H]1CC[C@@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIInChI=1S/C39H58O7/c1-35-17-14-31-37(3,19-16-33(39(31,5)23-41)46-34(45)13-7-24-6-10-27(42)28(43)20-24)29(35)12-9-26-25(21-35)8-11-30-36(26,2)18-15-32(44)38(30,4)22-40/h6,8,10,20,26,29-33,40-44H,7,9,11-19,21-23H2,1-5H3/t26-,29+,30-,31-,32-,33+,35+,36-,37-,38-,39-/m1/s1
InChIKeyIQTIXVDBOAAEEE-KWZKSOLFSA-N
XLogP6.68
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
(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
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
(3S,6R,7R,8S,11S,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 162865772
[(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
(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
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
8,19-dihydroxy-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 75079488
(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)c(O)c4)[C@]3(C)CO)[C@H]1CC[C@@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2.
What is the InChIKey of [(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?
The InChIKey is IQTIXVDBOAAEEE-KWZKSOLFSA-N. The full InChI is InChI=1S/C39H58O7/c1-35-17-14-31-37(3,19-16-33(39(31,5)23-41)46-34(45)13-7-24-6-10-27(42)28(43)20-24)29(35)12-9-26-25(21-35)8-11-30-36(26,2)18-15-32(44)38(30,4)22-40/h6,8,10,20,26,29-33,40-44H,7,9,11-19,21-23H2,1-5H3/t26-,29+,30-,31-,32-,33+,35+,36-,37-,38-,39-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.89 g/mol, XLogP of 6.68, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162865279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).