(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

C30H48O4 — CID 162906212

IUPAC(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
SMILESC[C@@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@@]5(C)CC[C@H]6[C@@](C)(CC[C@H](O)[C@]6(C)CO)[C@H]5CC(=O)[C@]4(OC2)[C@@H]13
InChIInChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,24+,25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyPTIQAACUMWJTON-ZQAPRLHQSA-N
MW472.71 g/mol
LogP5.39
Rot. Bonds1

About (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

(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 (PubChem CID 162906212) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162906212
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(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
SMILESC[C@@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@@]5(C)CC[C@H]6[C@@](C)(CC[C@H](O)[C@]6(C)CO)[C@H]5CC(=O)[C@]4(OC2)[C@@H]13
InChIInChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,24+,25-,26-,27+,28+,29-,30+/m1/s1
InChIKeyPTIQAACUMWJTON-ZQAPRLHQSA-N
XLogP5.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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,13R,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,16-dione
CID 101485480
(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol
CID 11995065
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
10,14,14a-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-hexadecahydropicene-4a-carboxylic acid
CID 162944423
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
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
(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
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
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
CID 163061896
(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
4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picen-1-one
CID 162868511
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@@]5(C)CC[C@H]6[C@@](C)(CC[C@H](O)[C@]6(C)CO)[C@H]5CC(=O)[C@]4(OC2)[C@@H]13.
What is the InChIKey of (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?
The InChIKey is PTIQAACUMWJTON-ZQAPRLHQSA-N. The full InChI is InChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,24+,25-,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.71 g/mol, XLogP of 5.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162906212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).