CID 158321893

C119H177BO14S — CID 158321893

About CID 158321893

CID 158321893 (PubChem CID 158321893) has the molecular formula C119H177BO14S and a molecular weight of 1874.59 g/mol.

Molecular Properties

• Compound Name: CID 158321893
• PubChem CID: 158321893
• Molecular Formula: C119H177BO14S
• Molecular Weight: 1874.59 g/mol
• Exact Mass: 1873.30
• IUPAC Name: —
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(CO)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)CO)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CS.[B]C
• InChI: InChI=1S/C39H58O5.C39H56O5.C39H56O4.CH3B.CH4S/c2*1-25(23-40)28-15-20-39(34(42)43-24-27-11-9-8-10-12-27)22-21-37(6)29(33(28)39)13-14-31-36(5)18-17-32(44-26(2)41)35(3,4)30(36)16-19-38(31,37)7;1-25(2)28-16-21-39(34(41)42-24-27-12-10-9-11-13-27)23-22-37(7)29(33(28)39)14-15-31-36(6)19-18-32(43-26(3)40)35(4,5)30(36)17-20-38(31,37)8;2*1-2/h8-12,25,28-33,40H,13-24H2,1-7H3;8-12,28-33,40H,1,13-24H2,2-7H3;9-13,28-33H,1,14-24H2,2-8H3;1H3;2H,1H3/t25?,28-,29+,30-,31+,32-,33+,36-,37+,38+,39-;2*28-,29+,30-,31+,32-,33+,36-,37+,38+,39-;;/m000../s1
• InChIKey: JRQGDAJROGGQFV-MNWBXYTCSA-N
• XLogP: 26.73
• TPSA: 198.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.59
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158321893?

The IUPAC name of CID 158321893 (CID 158321893) is not available.

What is the SMILES notation for CID 158321893?

The canonical SMILES for CID 158321893 is C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(CO)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)CO)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CS.[B]C.

What is the InChIKey of CID 158321893?

The InChIKey is JRQGDAJROGGQFV-MNWBXYTCSA-N. The full InChI is InChI=1S/C39H58O5.C39H56O5.C39H56O4.CH3B.CH4S/c2*1-25(23-40)28-15-20-39(34(42)43-24-27-11-9-8-10-12-27)22-21-37(6)29(33(28)39)13-14-31-36(5)18-17-32(44-26(2)41)35(3,4)30(36)16-19-38(31,37)7;1-25(2)28-16-21-39(34(41)42-24-27-12-10-9-11-13-27)23-22-37(7)29(33(28)39)14-15-31-36(6)19-18-32(43-26(3)40)35(4,5)30(36)17-20-38(31,37)8;2*1-2/h8-12,25,28-33,40H,13-24H2,1-7H3;8-12,28-33,40H,1,13-24H2,2-7H3;9-13,28-33H,1,14-24H2,2-8H3;1H3;2H,1H3/t25?,28-,29+,30-,31+,32-,33+,36-,37+,38+,39-;2*28-,29+,30-,31+,32-,33+,36-,37+,38+,39-;;/m000../s1.

What are the key properties of CID 158321893?

CID 158321893 has a molecular weight of 1874.59 g/mol, XLogP of 26.73, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158321893 is sourced from PubChem (CID 158321893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).