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

C30H48O4 — CID 162982497

IUPAC10-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
SMILESCC(C)C1CCC23CCC4(C)C5(C)CCC6C(C)(CO)C(O)CCC6(C)C5CCC4(OC2=O)C13
InChIInChI=1S/C30H48O4/c1-18(2)19-7-13-29-16-15-28(6)27(5)12-8-20-25(3,11-10-22(32)26(20,4)17-31)21(27)9-14-30(28,23(19)29)34-24(29)33/h18-23,31-32H,7-17H2,1-6H3
InChIKeyGPKVULCNKOVDOP-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.74
Rot. Bonds2

About 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

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 (PubChem CID 162982497) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID162982497
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name10-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
SMILESCC(C)C1CCC23CCC4(C)C5(C)CCC6C(C)(CO)C(O)CCC6(C)C5CCC4(OC2=O)C13
InChIInChI=1S/C30H48O4/c1-18(2)19-7-13-29-16-15-28(6)27(5)12-8-20-25(3,11-10-22(32)26(20,4)17-31)21(27)9-14-30(28,23(19)29)34-24(29)33/h18-23,31-32H,7-17H2,1-6H3
InChIKeyGPKVULCNKOVDOP-UHFFFAOYSA-N
XLogP5.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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,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,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
9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-diol
CID 14865424
(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,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119395
(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol
CID 162896663
(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,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 143534987
10-hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 162936437
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
(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1CCC23CCC4(C)C5(C)CCC6C(C)(CO)C(O)CCC6(C)C5CCC4(OC2=O)C13.
What is the InChIKey of 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?
The InChIKey is GPKVULCNKOVDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)19-7-13-29-16-15-28(6)27(5)12-8-20-25(3,11-10-22(32)26(20,4)17-31)21(27)9-14-30(28,23(19)29)34-24(29)33/h18-23,31-32H,7-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 472.71 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162982497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).