(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one

C29H44O4 — CID 163193908

IUPAC(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@]67CC[C@](C)(CC46)[C@@H]7C[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O4/c1-23(2)16-7-10-26(5)17(25(16,4)9-8-20(23)30)13-21(31)29-19-14-24(3)11-12-28(19,22(32)33-29)18(24)15-27(26,29)6/h16-21,30-31H,7-15H2,1-6H3/t16-,17+,18-,19?,20-,21-,24+,25-,26+,27-,28-,29+/m0/s1
InChIKeyYRROXDJRDFXNKD-SZNYPQGZSA-N
MW456.67 g/mol
LogP5.10
Rot. Bonds

About (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one

(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one (PubChem CID 163193908) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one
PubChem CID163193908
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@]67CC[C@](C)(CC46)[C@@H]7C[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O4/c1-23(2)16-7-10-26(5)17(25(16,4)9-8-20(23)30)13-21(31)29-19-14-24(3)11-12-28(19,22(32)33-29)18(24)15-27(26,29)6/h16-21,30-31H,7-15H2,1-6H3/t16-,17+,18-,19?,20-,21-,24+,25-,26+,27-,28-,29+/m0/s1
InChIKeyYRROXDJRDFXNKD-SZNYPQGZSA-N
XLogP5.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one with MolForge

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Related Compounds

(1S,4R,5R,8S,10S,13R,14R,16R,17S,18S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163075163
(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
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163018929
6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 162988546
(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one
CID 129447949
(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
CID 129317113
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
CID 162954195
(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 71573687
(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 162917473
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one?
The IUPAC name of (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one (CID 163193908) is (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one.
What is the SMILES notation for (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one?
The canonical SMILES for (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@]67CC[C@](C)(CC46)[C@@H]7C[C@@]5(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one?
The InChIKey is YRROXDJRDFXNKD-SZNYPQGZSA-N. The full InChI is InChI=1S/C29H44O4/c1-23(2)16-7-10-26(5)17(25(16,4)9-8-20(23)30)13-21(31)29-19-14-24(3)11-12-28(19,22(32)33-29)18(24)15-27(26,29)6/h16-21,30-31H,7-15H2,1-6H3/t16-,17+,18-,19?,20-,21-,24+,25-,26+,27-,28-,29+/m0/s1.
What are the key properties of (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one?
(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one has a molecular weight of 456.67 g/mol, XLogP of 5.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one is sourced from PubChem (CID 163193908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).