(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid

C32H50O5 — CID 162830390

IUPAC(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
SMILESC[C@@H]1[C@@]23CC[C@@]45CCC[C@]6(CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@]1(O)OC3)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C
InChIInChI=1S/C32H50O5/c1-20-29-14-16-31-8-6-7-30(15-12-27(31,4)23(29)21(33)17-32(20,36)37-19-29)22-18-26(3,24(34)35)10-9-25(22,2)11-13-28(30,31)5/h20-23,33,36H,6-19H2,1-5H3,(H,34,35)/t20-,21+,22-,23+,25-,26-,27+,28+,29+,30+,31+,32+/m1/s1
InChIKeyGBBJMMDLTJWJOK-PIXZHKEMSA-N
MW514.75 g/mol
LogP6.16
Rot. Bonds1

About (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid

(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid (PubChem CID 162830390) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
PubChem CID162830390
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
SMILESC[C@@H]1[C@@]23CC[C@@]45CCC[C@]6(CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@]1(O)OC3)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C
InChIInChI=1S/C32H50O5/c1-20-29-14-16-31-8-6-7-30(15-12-27(31,4)23(29)21(33)17-32(20,36)37-19-29)22-18-26(3,24(34)35)10-9-25(22,2)11-13-28(30,31)5/h20-23,33,36H,6-19H2,1-5H3,(H,34,35)/t20-,21+,22-,23+,25-,26-,27+,28+,29+,30+,31+,32+/m1/s1
InChIKeyGBBJMMDLTJWJOK-PIXZHKEMSA-N
XLogP6.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid with MolForge

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Related Compounds

5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
CID 162829017
(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163086417
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163095829
(5R,8S,11R,14S,17R,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 3001749
(1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,24S,25R,26R)-14-hexyl-21-hydroxy-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
CID 162839355
3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
CID 162832808
21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid
CID 163077384
(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid
CID 163082344
(1S,4R,5S,7S,9R,10S,11S,14R,15R,17R,20R,23S,27S,30S)-27-(2-cyclopentylethyl)-7,9-dihydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid
CID 162866304
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 162907983
(1R,5R,8S,11R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10006778
(1R,4R,5R,8S,11R,13R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10673436

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
The IUPAC name of (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid (CID 162830390) is (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid.
What is the SMILES notation for (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
The canonical SMILES for (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid is C[C@@H]1[C@@]23CC[C@@]45CCC[C@]6(CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@]1(O)OC3)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C.
What is the InChIKey of (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
The InChIKey is GBBJMMDLTJWJOK-PIXZHKEMSA-N. The full InChI is InChI=1S/C32H50O5/c1-20-29-14-16-31-8-6-7-30(15-12-27(31,4)23(29)21(33)17-32(20,36)37-19-29)22-18-26(3,24(34)35)10-9-25(22,2)11-13-28(30,31)5/h20-23,33,36H,6-19H2,1-5H3,(H,34,35)/t20-,21+,22-,23+,25-,26-,27+,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid has a molecular weight of 514.75 g/mol, XLogP of 6.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid is sourced from PubChem (CID 162830390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).