(1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione

C27H34O11 — CID 162910477

About (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione

(1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione (PubChem CID 162910477) has the molecular formula C27H34O11 and a molecular weight of 534.56 g/mol. Its IUPAC name is (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione.

Molecular Properties

• Compound Name: (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione
• PubChem CID: 162910477
• Molecular Formula: C27H34O11
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.21
• IUPAC Name: (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione
• SMILES: C[C@@H](O)[C@@H]1/C=C\C=C\C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@H]5O[C@]5(C)CCC4(COC(=O)[C@H]4O[C@]4(C)[C@H](O)CO1)[C@@H]2C3=O
• InChI: InChI=1S/C27H34O11/c1-13(28)14-6-4-5-7-18(30)35-15-10-16-20(31)19(15)27(9-8-25(2)21(37-25)22(27)36-16)12-34-24(32)23-26(3,38-23)17(29)11-33-14/h4-7,13-17,19,21-23,28-29H,8-12H2,1-3H3/b6-4-,7-5+/t13-,14+,15-,16+,17-,19+,21-,22-,23-,25-,26-,27?/m1/s1
• InChIKey: GTHQOPUWLHFKFZ-YEJANMAVSA-N
• XLogP: 0.15
• TPSA: 153.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione?

The IUPAC name of (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione (CID 162910477) is (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione.

What is the SMILES notation for (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione?

The canonical SMILES for (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione is C[C@@H](O)[C@@H]1/C=C\C=C\C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@H]5O[C@]5(C)CCC4(COC(=O)[C@H]4O[C@]4(C)[C@H](O)CO1)[C@@H]2C3=O.

What is the InChIKey of (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione?

The InChIKey is GTHQOPUWLHFKFZ-YEJANMAVSA-N. The full InChI is InChI=1S/C27H34O11/c1-13(28)14-6-4-5-7-18(30)35-15-10-16-20(31)19(15)27(9-8-25(2)21(37-25)22(27)36-16)12-34-24(32)23-26(3,38-23)17(29)11-33-14/h4-7,13-17,19,21-23,28-29H,8-12H2,1-3H3/b6-4-,7-5+/t13-,14+,15-,16+,17-,19+,21-,22-,23-,25-,26-,27?/m1/s1.

What are the key properties of (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione?

(1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione has a molecular weight of 534.56 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S)-16-hydroxy-19-[(1S)-1-hydroxyethyl]-6,15-dimethyl-2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-12,24,28-trione is sourced from PubChem (CID 162910477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).