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

C30H48O5 — CID 75079488

IUPAC8,19-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
SMILESCC12CCC3C(C)(CO)C(O)CCC3(C)C1CCC1C(=CC(=O)C3C(C)(CO)C(O)CCC13C)C2
InChIInChI=1S/C30H48O5/c1-26-11-8-22-28(3,13-10-23(34)29(22,4)16-31)21(26)7-6-19-18(15-26)14-20(33)25-27(19,2)12-9-24(35)30(25,5)17-32/h14,19,21-25,31-32,34-35H,6-13,15-17H2,1-5H3
InChIKeyBBVAQCLKJCAZLE-UHFFFAOYSA-N
MW488.71 g/mol
LogP4.26
Rot. Bonds2

About 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

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 (PubChem CID 75079488) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,19-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
PubChem CID75079488
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name8,19-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
SMILESCC12CCC3C(C)(CO)C(O)CCC3(C)C1CCC1C(=CC(=O)C3C(C)(CO)C(O)CCC13C)C2
InChIInChI=1S/C30H48O5/c1-26-11-8-22-28(3,13-10-23(34)29(22,4)16-31)21(26)7-6-19-18(15-26)14-20(33)25-27(19,2)12-9-24(35)30(25,5)17-32/h14,19,21-25,31-32,34-35H,6-13,15-17H2,1-5H3
InChIKeyBBVAQCLKJCAZLE-UHFFFAOYSA-N
XLogP4.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(1S,6R,12S,16R,19S)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 5320337
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
(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
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
(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,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
[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
(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 8,19-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC3C(C)(CO)C(O)CCC3(C)C1CCC1C(=CC(=O)C3C(C)(CO)C(O)CCC13C)C2.
What is the InChIKey of 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?
The InChIKey is BBVAQCLKJCAZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5/c1-26-11-8-22-28(3,13-10-23(34)29(22,4)16-31)21(26)7-6-19-18(15-26)14-20(33)25-27(19,2)12-9-24(35)30(25,5)17-32/h14,19,21-25,31-32,34-35H,6-13,15-17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 488.71 g/mol, XLogP of 4.26, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75079488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).