(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

C29H42O5 — CID 131850199

IUPAC(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESC=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]3C1
InChIInChI=1S/C29H42O5/c1-16-6-11-28-13-12-27(5)26(4)10-7-17-24(2,9-8-19(31)25(17,3)15-30)21(26)20-22(33-20)29(27,18(28)14-16)34-23(28)32/h17-22,30-31H,1,6-15H2,2-5H3/t17-,18+,19+,20+,21-,22+,24+,25+,26-,27+,28+,29-/m1/s1
InChIKeyWYALGIWVJKDMAS-VDISJGMBSA-N
MW470.65 g/mol
LogP4.40
Rot. Bonds1

About (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (PubChem CID 131850199) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID131850199
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESC=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]3C1
InChIInChI=1S/C29H42O5/c1-16-6-11-28-13-12-27(5)26(4)10-7-17-24(2,9-8-19(31)25(17,3)15-30)21(26)20-22(33-20)29(27,18(28)14-16)34-23(28)32/h17-22,30-31H,1,6-15H2,2-5H3/t17-,18+,19+,20+,21-,22+,24+,25+,26-,27+,28+,29-/m1/s1
InChIKeyWYALGIWVJKDMAS-VDISJGMBSA-N
XLogP4.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-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

(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 24978611
6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
CID 73189934
10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162982497
(1S,4S,5R,8R,9R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119394
(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-11,23-dione
CID 127033328
(1S,4S,5S,8S,9S,10S,13S,14R,17S,18S,19R,20R)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-16-one
CID 162906212
10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol
CID 59876713
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714
(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 162850871
(3E,5S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
CID 162671230
(4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
CID 45358107
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
CID 162948673

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The IUPAC name of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (CID 131850199) is (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.
What is the SMILES notation for (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The canonical SMILES for (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]3C1.
What is the InChIKey of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The InChIKey is WYALGIWVJKDMAS-VDISJGMBSA-N. The full InChI is InChI=1S/C29H42O5/c1-16-6-11-28-13-12-27(5)26(4)10-7-17-24(2,9-8-19(31)25(17,3)15-30)21(26)20-22(33-20)29(27,18(28)14-16)34-23(28)32/h17-22,30-31H,1,6-15H2,2-5H3/t17-,18+,19+,20+,21-,22+,24+,25+,26-,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one has a molecular weight of 470.65 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is sourced from PubChem (CID 131850199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).