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

C30H48O8 — CID 122189913

IUPAC(1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-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](OC(=O)C[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(15-25)23-29(7,16-20(30)31)28(6)11-8-18(26(3,4)37)27(5,10-9-21(32)33)19(28)14-22(34)38-23/h17-20,23,31,37H,8-16H2,1-7H3,(H,32,33)(H,35,36)/t17-,18-,19+,20+,23+,27-,28+,29+,30+/m0/s1
InChIKeyMIQIASAZGSCKHQ-REMGLVTPSA-N
MW536.71 g/mol
LogP4.64
Rot. Bonds5

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

(1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid (PubChem CID 122189913) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid
PubChem CID122189913
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name(1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-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](OC(=O)C[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(15-25)23-29(7,16-20(30)31)28(6)11-8-18(26(3,4)37)27(5,10-9-21(32)33)19(28)14-22(34)38-23/h17-20,23,31,37H,8-16H2,1-7H3,(H,32,33)(H,35,36)/t17-,18-,19+,20+,23+,27-,28+,29+,30+/m0/s1
InChIKeyMIQIASAZGSCKHQ-REMGLVTPSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-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 (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
The IUPAC name of (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid (CID 122189913) is (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid.
What is the SMILES notation for (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
The canonical SMILES for (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-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](OC(=O)C[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 (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
The InChIKey is MIQIASAZGSCKHQ-REMGLVTPSA-N. The full InChI is InChI=1S/C30H48O8/c1-25(2)12-13-30(24(35)36)17(15-25)23-29(7,16-20(30)31)28(6)11-8-18(26(3,4)37)27(5,10-9-21(32)33)19(28)14-22(34)38-23/h17-20,23,31,37H,8-16H2,1-7H3,(H,32,33)(H,35,36)/t17-,18-,19+,20+,23+,27-,28+,29+,30+/m0/s1.
What are the key properties of (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid?
(1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid has a molecular weight of 536.71 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R,11R,12R,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-9-oxo-10-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid is sourced from PubChem (CID 122189913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).