(1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

C29H42O7 — CID 101258105

IUPAC(1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESC=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@@]13C
InChIInChI=1S/C29H42O7/c1-12-7-8-28-10-9-26(5)27(6)21(19-23(35-19)29(26,36-24(28)34)20(28)13(12)2)25(4)11-15(30)17(31)14(3)16(25)18(32)22(27)33/h12-13,15-23,30-33H,3,7-11H2,1-2,4-6H3/t12-,13+,15-,16-,17-,18+,19+,20-,21-,22+,23+,25+,26+,27+,28+,29-/m1/s1
InChIKeyAHXPXQSETZWSNZ-VWJPVILASA-N
MW502.65 g/mol
LogP2.19
Rot. Bonds

About (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (PubChem CID 101258105) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID101258105
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name(1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESC=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@@]13C
InChIInChI=1S/C29H42O7/c1-12-7-8-28-10-9-26(5)27(6)21(19-23(35-19)29(26,36-24(28)34)20(28)13(12)2)25(4)11-15(30)17(31)14(3)16(25)18(32)22(27)33/h12-13,15-23,30-33H,3,7-11H2,1-2,4-6H3/t12-,13+,15-,16-,17-,18+,19+,20-,21-,22+,23+,25+,26+,27+,28+,29-/m1/s1
InChIKeyAHXPXQSETZWSNZ-VWJPVILASA-N
XLogP2.19
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one with MolForge

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Related Compounds

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
(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione
CID 57415453
(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,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
(1S,5R,10S,13S,17S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 45115135
(1S,4S,5R,8R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 154790183
(1S,4S,5R,8R,11Z,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-11-(hydroxymethylidene)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 66556853
(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
(1S,4S,5R,8R,13R,14R,16S,17S,18R,19S,20R)-16-fluoro-4,5,9,9,13,19,20-heptamethyl-10,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 66556851
[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
CID 127030067
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione
CID 6477046
[(1S,4S,5R,8R,9R,12R,13S,15R,16S,17R,18S,19R)-15-fluoro-11-formyl-4,5,9,12,18,19-hexamethyl-22-oxo-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.08,12]tricos-10-en-9-yl]methyl butanoate
CID 127033154

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (CID 101258105) is (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@@]13C.
What is the InChIKey of (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The InChIKey is AHXPXQSETZWSNZ-VWJPVILASA-N. The full InChI is InChI=1S/C29H42O7/c1-12-7-8-28-10-9-26(5)27(6)21(19-23(35-19)29(26,36-24(28)34)20(28)13(12)2)25(4)11-15(30)17(31)14(3)16(25)18(32)22(27)33/h12-13,15-23,30-33H,3,7-11H2,1-2,4-6H3/t12-,13+,15-,16-,17-,18+,19+,20-,21-,22+,23+,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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 502.65 g/mol, XLogP of 2.19, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-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 101258105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).