CID 58537477

C88H144NO38 — CID 58537477

About CID 58537477

CID 58537477 (PubChem CID 58537477) has the molecular formula C88H144NO38 and a molecular weight of 1824.09 g/mol.

Molecular Properties

• Compound Name: CID 58537477
• PubChem CID: 58537477
• Molecular Formula: C88H144NO38
• Molecular Weight: 1824.09 g/mol
• Exact Mass: 1822.94
• IUPAC Name: —
• SMILES: CC[C@@H](C)[C@@H](CC(=O)C[C@@H](O)C[C@H](O[C@H]1O[C@@H](CC)[C@@H](O)C1O)[C@H](C)CC)C[C@H](O)CC(=O)N[C@@H]1C(CO)O[C@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6O[CH][C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)[C@H](O[C@H]2OC(C)[C@@H](O[C@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)C1O
• InChI: InChI=1S/C88H144NO38/c1-13-37(4)40(24-41(93)26-43(95)27-50(38(5)14-2)119-78-68(110)61(103)49(15-3)118-78)25-42(94)28-57(100)89-58-51(31-90)120-81(73(63(58)105)125-77-70(112)65(107)71(39(6)117-77)123-75-66(108)59(101)46(96)33-114-75)127-82(113)88-23-22-83(7,8)29-45(88)44-16-17-54-84(9)20-19-56(85(10,36-92)53(84)18-21-86(54,11)87(44,12)30-55(88)99)122-80-74(126-79-69(111)64(106)62(104)52(32-91)121-79)72(48(98)35-116-80)124-76-67(109)60(102)47(97)34-115-76/h16,35-40,42-43,45-56,58-81,90-91,94-99,101-112H,13-15,17-34H2,1-12H3,(H,89,100)/t37-,38-,39?,40+,42+,43-,45?,46-,47+,48+,49+,50+,51?,52?,53-,54?,55?,56+,58-,59?,60+,61-,62+,63?,64+,65?,66-,67?,68?,69?,70+,71-,72+,73-,74?,75-,76+,77-,78-,79+,80+,81-,84?,85-,86+,87-,88-/m1/s1
• InChIKey: RGZCVEMATRMWSC-IHRJENDOSA-N
• XLogP: -2.81
• TPSA: 614.13 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.09
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58537477?

The IUPAC name of CID 58537477 (CID 58537477) is not available.

What is the SMILES notation for CID 58537477?

The canonical SMILES for CID 58537477 is CC[C@@H](C)[C@@H](CC(=O)C[C@@H](O)C[C@H](O[C@H]1O[C@@H](CC)[C@@H](O)C1O)[C@H](C)CC)C[C@H](O)CC(=O)N[C@@H]1C(CO)O[C@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6O[CH][C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)[C@H](O[C@H]2OC(C)[C@@H](O[C@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)C1O.

What is the InChIKey of CID 58537477?

The InChIKey is RGZCVEMATRMWSC-IHRJENDOSA-N. The full InChI is InChI=1S/C88H144NO38/c1-13-37(4)40(24-41(93)26-43(95)27-50(38(5)14-2)119-78-68(110)61(103)49(15-3)118-78)25-42(94)28-57(100)89-58-51(31-90)120-81(73(63(58)105)125-77-70(112)65(107)71(39(6)117-77)123-75-66(108)59(101)46(96)33-114-75)127-82(113)88-23-22-83(7,8)29-45(88)44-16-17-54-84(9)20-19-56(85(10,36-92)53(84)18-21-86(54,11)87(44,12)30-55(88)99)122-80-74(126-79-69(111)64(106)62(104)52(32-91)121-79)72(48(98)35-116-80)124-76-67(109)60(102)47(97)34-115-76/h16,35-40,42-43,45-56,58-81,90-91,94-99,101-112H,13-15,17-34H2,1-12H3,(H,89,100)/t37-,38-,39?,40+,42+,43-,45?,46-,47+,48+,49+,50+,51?,52?,53-,54?,55?,56+,58-,59?,60+,61-,62+,63?,64+,65?,66-,67?,68?,69?,70+,71-,72+,73-,74?,75-,76+,77-,78-,79+,80+,81-,84?,85-,86+,87-,88-/m1/s1.

What are the key properties of CID 58537477?

CID 58537477 has a molecular weight of 1824.09 g/mol, XLogP of -2.81, 33 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58537477 is sourced from PubChem (CID 58537477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).