(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone

About (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone

(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone (PubChem CID 98483436) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone.

Molecular Properties

Compound Name	(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
PubChem CID	98483436
Molecular Formula	C28H30O9
Molecular Weight	510.54 g/mol
Exact Mass	510.19
IUPAC Name	(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
SMILES	C[C@@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@@]5(C)[C@H](CO[C@]16O[C@@]23[C@@H]5C6=O)C(=O)O4
InChI	InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15-,16-,18-,19-,23+,24-,25-,26+,27+,28-/m1/s1
InChIKey	HVTFEHJSUSPQBK-XACPSQFOSA-N
XLogP	1.56
TPSA	125.43 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone?

The IUPAC name of (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone (CID 98483436) is (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone.

What is the SMILES notation for (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone?

The canonical SMILES for (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone is C[C@@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@@]5(C)[C@H](CO[C@]16O[C@@]23[C@@H]5C6=O)C(=O)O4.

What is the InChIKey of (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone?

The InChIKey is HVTFEHJSUSPQBK-XACPSQFOSA-N. The full InChI is InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15-,16-,18-,19-,23+,24-,25-,26+,27+,28-/m1/s1.

What are the key properties of (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone?

(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone has a molecular weight of 510.54 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone is sourced from PubChem (CID 98483436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).