[(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate

C30H34O11 — CID 163189802

About [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate

[(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163189802) has the molecular formula C30H34O11 and a molecular weight of 570.59 g/mol. Its IUPAC name is [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 163189802
• Molecular Formula: C30H34O11
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.21
• IUPAC Name: [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@@]23COc2c4c(cc(c23)[C@H](OC(=O)CC)[C@H](C)[C@]1(C)O)OCO4
• InChI: InChI=1S/C30H34O11/c1-8-14(3)28(33)41-26-17-11-18(31)23(35-6)27(36-7)30(17)12-37-25-21(30)16(10-19-24(25)39-13-38-19)22(40-20(32)9-2)15(4)29(26,5)34/h8,10-11,15,22,26,34H,9,12-13H2,1-7H3/b14-8-/t15-,22+,26-,29-,30-/m0/s1
• InChIKey: KEOVUHLWGGQWOT-HUMYBWORSA-N
• XLogP: 3.33
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate (CID 163189802) is [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@@]23COc2c4c(cc(c23)[C@H](OC(=O)CC)[C@H](C)[C@]1(C)O)OCO4.

What is the InChIKey of [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is KEOVUHLWGGQWOT-HUMYBWORSA-N. The full InChI is InChI=1S/C30H34O11/c1-8-14(3)28(33)41-26-17-11-18(31)23(35-6)27(36-7)30(17)12-37-25-21(30)16(10-19-24(25)39-13-38-19)22(40-20(32)9-2)15(4)29(26,5)34/h8,10-11,15,22,26,34H,9,12-13H2,1-7H3/b14-8-/t15-,22+,26-,29-,30-/m0/s1.

What are the key properties of [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate?

[(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 570.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163189802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).