(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione

C28H34O7 — CID 134176105

IUPAC(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione
SMILESCC1=C(C)C2C(=O)[C@@H](C)[C@]3(O)CCC4C5C6C[C@@H](O)[C@@]7(O)CC=CC(=O)[C@]7(C)C6C[C@@]2(OC1=O)[C@@]453
InChIInChI=1S/C28H34O7/c1-12-13(2)23(32)35-27-11-17-15(10-19(30)26(34)8-5-6-18(29)24(17,26)4)21-16-7-9-25(33,28(16,21)27)14(3)22(31)20(12)27/h5-6,14-17,19-21,30,33-34H,7-11H2,1-4H3/t14-,15?,16?,17?,19-,20?,21?,24+,25-,26+,27+,28+/m1/s1
InChIKeyJEJWSDRJYZUEOJ-XKQIGVAJSA-N
MW482.57 g/mol
LogP1.88
Rot. Bonds

About (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione

(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione (PubChem CID 134176105) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione.

Molecular Properties

Compound Name(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione
PubChem CID134176105
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione
SMILESCC1=C(C)C2C(=O)[C@@H](C)[C@]3(O)CCC4C5C6C[C@@H](O)[C@@]7(O)CC=CC(=O)[C@]7(C)C6C[C@@]2(OC1=O)[C@@]453
InChIInChI=1S/C28H34O7/c1-12-13(2)23(32)35-27-11-17-15(10-19(30)26(34)8-5-6-18(29)24(17,26)4)21-16-7-9-25(33,28(16,21)27)14(3)22(31)20(12)27/h5-6,14-17,19-21,30,33-34H,7-11H2,1-4H3/t14-,15?,16?,17?,19-,20?,21?,24+,25-,26+,27+,28+/m1/s1
InChIKeyJEJWSDRJYZUEOJ-XKQIGVAJSA-N
XLogP1.88
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione?
The IUPAC name of (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione (CID 134176105) is (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione.
What is the SMILES notation for (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione?
The canonical SMILES for (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione is CC1=C(C)C2C(=O)[C@@H](C)[C@]3(O)CCC4C5C6C[C@@H](O)[C@@]7(O)CC=CC(=O)[C@]7(C)C6C[C@@]2(OC1=O)[C@@]453.
What is the InChIKey of (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione?
The InChIKey is JEJWSDRJYZUEOJ-XKQIGVAJSA-N. The full InChI is InChI=1S/C28H34O7/c1-12-13(2)23(32)35-27-11-17-15(10-19(30)26(34)8-5-6-18(29)24(17,26)4)21-16-7-9-25(33,28(16,21)27)14(3)22(31)20(12)27/h5-6,14-17,19-21,30,33-34H,7-11H2,1-4H3/t14-,15?,16?,17?,19-,20?,21?,24+,25-,26+,27+,28+/m1/s1.
What are the key properties of (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione?
(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione has a molecular weight of 482.57 g/mol, XLogP of 1.88, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione is sourced from PubChem (CID 134176105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).