(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid

C30H48O8 — CID 122189915

IUPAC(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](C(=O)OC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O8/c1-25(2)12-13-30(24(35)36)17(14-25)22-23(34)38-16-19-27(5,10-9-21(32)33)18(26(3,4)37)8-11-28(19,6)29(22,7)15-20(30)31/h17-20,22,31,37H,8-16H2,1-7H3,(H,32,33)(H,35,36)/t17-,18-,19+,20+,22-,27-,28+,29+,30+/m0/s1
InChIKeyDRFOIHWYEXNUQZ-YTSCPTCXSA-N
MW536.71 g/mol
LogP4.50
Rot. Bonds5

About (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid

(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid (PubChem CID 122189915) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid
PubChem CID122189915
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](C(=O)OC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O8/c1-25(2)12-13-30(24(35)36)17(14-25)22-23(34)38-16-19-27(5,10-9-21(32)33)18(26(3,4)37)8-11-28(19,6)29(22,7)15-20(30)31/h17-20,22,31,37H,8-16H2,1-7H3,(H,32,33)(H,35,36)/t17-,18-,19+,20+,22-,27-,28+,29+,30+/m0/s1
InChIKeyDRFOIHWYEXNUQZ-YTSCPTCXSA-N
XLogP4.50
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
The IUPAC name of (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid (CID 122189915) is (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid.
What is the SMILES notation for (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
The canonical SMILES for (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](C(=O)OC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
The InChIKey is DRFOIHWYEXNUQZ-YTSCPTCXSA-N. The full InChI is InChI=1S/C30H48O8/c1-25(2)12-13-30(24(35)36)17(14-25)22-23(34)38-16-19-27(5,10-9-21(32)33)18(26(3,4)37)8-11-28(19,6)29(22,7)15-20(30)31/h17-20,22,31,37H,8-16H2,1-7H3,(H,32,33)(H,35,36)/t17-,18-,19+,20+,22-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid has a molecular weight of 536.71 g/mol, XLogP of 4.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid is sourced from PubChem (CID 122189915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).