CID 158109782

C60H89BN7O9S2 — CID 158109782

About CID 158109782

CID 158109782 (PubChem CID 158109782) has the molecular formula C60H89BN7O9S2 and a molecular weight of 1127.36 g/mol.

Molecular Properties

• Compound Name: CID 158109782
• PubChem CID: 158109782
• Molecular Formula: C60H89BN7O9S2
• Molecular Weight: 1127.36 g/mol
• Exact Mass: 1126.63
• IUPAC Name: —
• SMILES: C.CC(C)(C)C(=O)N1CCSC1=S.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)C(C)(C)C)[C@@H]1OC(C)=O)[C@@H]32.[B]
• InChI: InChI=1S/C29H41N3O5.C22H31N3O3.C8H13NOS2.CH4.B/c1-8-27-12-9-14-32-15-13-28(22(27)32)20-11-10-19(36-7)16-21(20)31(6)23(28)29(35,24(27)37-18(2)33)17-30-25(34)26(3,4)5;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-8(2,3)6(10)9-4-5-12-7(9)11;;/h9-12,16,22-24,35H,8,13-15,17H2,1-7H3,(H,30,34);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;4-5H2,1-3H3;1H4;/t22-,23+,24+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;/m00.../s1
• InChIKey: ROYPJGJHNVLGLQ-JSNYWRHUSA-N
• XLogP: 5.63
• TPSA: 193.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.36
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158109782?

The IUPAC name of CID 158109782 (CID 158109782) is not available.

What is the SMILES notation for CID 158109782?

The canonical SMILES for CID 158109782 is C.CC(C)(C)C(=O)N1CCSC1=S.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)C(C)(C)C)[C@@H]1OC(C)=O)[C@@H]32.[B].

What is the InChIKey of CID 158109782?

The InChIKey is ROYPJGJHNVLGLQ-JSNYWRHUSA-N. The full InChI is InChI=1S/C29H41N3O5.C22H31N3O3.C8H13NOS2.CH4.B/c1-8-27-12-9-14-32-15-13-28(22(27)32)20-11-10-19(36-7)16-21(20)31(6)23(28)29(35,24(27)37-18(2)33)17-30-25(34)26(3,4)5;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-8(2,3)6(10)9-4-5-12-7(9)11;;/h9-12,16,22-24,35H,8,13-15,17H2,1-7H3,(H,30,34);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;4-5H2,1-3H3;1H4;/t22-,23+,24+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;/m00.../s1.

What are the key properties of CID 158109782?

CID 158109782 has a molecular weight of 1127.36 g/mol, XLogP of 5.63, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158109782 is sourced from PubChem (CID 158109782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).