[(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate

C30H34O12 — CID 42610671

About [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate

[(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate (PubChem CID 42610671) has the molecular formula C30H34O12 and a molecular weight of 586.59 g/mol. Its IUPAC name is [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate
• PubChem CID: 42610671
• Molecular Formula: C30H34O12
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.21
• IUPAC Name: [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate
• SMILES: CC(=O)OC12CCC3C(CC(O)C4(O)CC=CC(=O)C34C)C34OCC5C(=O)OC6CC5(C)C(C3=O)C1(O4)C6(C)OC2=O
• InChI: InChI=1S/C30H34O12/c1-13(31)40-28-9-7-14-15(10-18(33)27(37)8-5-6-17(32)25(14,27)3)29-21(34)20-24(2)11-19(39-22(35)16(24)12-38-29)26(4,41-23(28)36)30(20,28)42-29/h5-6,14-16,18-20,33,37H,7-12H2,1-4H3
• InChIKey: PPJWMJKNXDORCG-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate?

The IUPAC name of [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate (CID 42610671) is [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate.

What is the SMILES notation for [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate?

The canonical SMILES for [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate is CC(=O)OC12CCC3C(CC(O)C4(O)CC=CC(=O)C34C)C34OCC5C(=O)OC6CC5(C)C(C3=O)C1(O4)C6(C)OC2=O.

What is the InChIKey of [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate?

The InChIKey is PPJWMJKNXDORCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O12/c1-13(31)40-28-9-7-14-15(10-18(33)27(37)8-5-6-17(32)25(14,27)3)29-21(34)20-24(2)11-19(39-22(35)16(24)12-38-29)26(4,41-23(28)36)30(20,28)42-29/h5-6,14-16,18-20,33,37H,7-12H2,1-4H3.

What are the key properties of [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate?

[(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate has a molecular weight of 586.59 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate is sourced from PubChem (CID 42610671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).