(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid

C29H44O7 — CID 162915683

IUPAC(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid
SMILESCC1(C)C[C@@H](O)[C@@]23CC[C@H]4[C@]5(C)CC[C@@H]6[C@](C)(C[C@H](O)[C@H](O)[C@@]6(C)C(=O)O)[C@H]5CC[C@]4(OC2=O)[C@H]3C1
InChIInChI=1S/C29H44O7/c1-24(2)13-19-28(20(31)14-24)10-7-18-25(3)9-6-17-26(4,12-15(30)21(32)27(17,5)22(33)34)16(25)8-11-29(18,19)36-23(28)35/h15-21,30-32H,6-14H2,1-5H3,(H,33,34)/t15-,16-,17+,18-,19-,20+,21-,25+,26+,27-,28-,29+/m0/s1
InChIKeyVDUTWZBXKDNVIK-WNIIXYFSSA-N
MW504.66 g/mol
LogP3.52
Rot. Bonds1

About (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid

(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid (PubChem CID 162915683) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid
PubChem CID162915683
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid
SMILESCC1(C)C[C@@H](O)[C@@]23CC[C@H]4[C@]5(C)CC[C@@H]6[C@](C)(C[C@H](O)[C@H](O)[C@@]6(C)C(=O)O)[C@H]5CC[C@]4(OC2=O)[C@H]3C1
InChIInChI=1S/C29H44O7/c1-24(2)13-19-28(20(31)14-24)10-7-18-25(3)9-6-17-26(4,12-15(30)21(32)27(17,5)22(33)34)16(25)8-11-29(18,19)36-23(28)35/h15-21,30-32H,6-14H2,1-5H3,(H,33,34)/t15-,16-,17+,18-,19-,20+,21-,25+,26+,27-,28-,29+/m0/s1
InChIKeyVDUTWZBXKDNVIK-WNIIXYFSSA-N
XLogP3.52
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid with MolForge

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Related Compounds

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CID 172883519
8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2,3,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
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CID 69024746
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CID 53252094
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(2R,3S,4R,6aR,6bS,8aS,11R,12R,14aR,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,14aR,14bR)-8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
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3-(8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl)oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 72784515

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
The IUPAC name of (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid (CID 162915683) is (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
The canonical SMILES for (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid is CC1(C)C[C@@H](O)[C@@]23CC[C@H]4[C@]5(C)CC[C@@H]6[C@](C)(C[C@H](O)[C@H](O)[C@@]6(C)C(=O)O)[C@H]5CC[C@]4(OC2=O)[C@H]3C1.
What is the InChIKey of (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
The InChIKey is VDUTWZBXKDNVIK-WNIIXYFSSA-N. The full InChI is InChI=1S/C29H44O7/c1-24(2)13-19-28(20(31)14-24)10-7-18-25(3)9-6-17-26(4,12-15(30)21(32)27(17,5)22(33)34)16(25)8-11-29(18,19)36-23(28)35/h15-21,30-32H,6-14H2,1-5H3,(H,33,34)/t15-,16-,17+,18-,19-,20+,21-,25+,26+,27-,28-,29+/m0/s1.
What are the key properties of (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
(1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid has a molecular weight of 504.66 g/mol, XLogP of 3.52, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,9S,10R,11S,13R,14R,17R,18S,22R)-10,11,22-trihydroxy-5,9,13,20,20-pentamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylic acid is sourced from PubChem (CID 162915683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).