About CID 154706832
CID 154706832 (PubChem CID 154706832) has the molecular formula C122H130N24O4S8
and a molecular weight of 2253.08 g/mol.
Molecular Properties
| Compound Name | CID 154706832 |
|---|
| PubChem CID | 154706832 |
|---|
| Molecular Formula | C122H130N24O4S8 |
|---|
| Molecular Weight | 2253.08 g/mol |
|---|
| Exact Mass | 2250.85 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)CCn1c2nc3ccc(cc31)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)C1C=CC=C(N1)c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1 |
|---|
| InChI | InChI=1S/C122H130N24O4S8/c1-73(2)53-57-143-99-69-79-45-49-83(99)129-103(143)87-37-33-41-91(123-87)107-133-115-119(151-107)137-111(155-115)95-65-77(141(9)10)66-96(127-95)112-138-120-116(156-112)134-108(152-120)92-42-34-38-88(124-92)104-131-85-51-47-81(71-101(85)145(104)59-55-75(5)6)149-63-31-27-23-19-15-16-20-24-28-32-64-150-82-48-52-86-102(72-82)146(60-56-76(7)8)106(132-86)90-40-36-44-94(126-90)110-136-118-122(154-110)140-114(158-118)98-68-78(142(11)12)67-97(128-98)113-139-121-117(157-113)135-109(153-121)93-43-35-39-89(125-93)105-130-84-50-46-80(70-100(84)144(105)58-54-74(3)4)148-62-30-26-22-18-14-13-17-21-25-29-61-147-79/h13-16,33-52,65-76,87,123H,17-32,53-64H2,1-12H3/b14-13-,16-15- |
|---|
| InChIKey | XNLOVYKWOKBFMT-RFIZXXDFSA-N |
|---|
| XLogP | 32.14 |
|---|
| TPSA | 294.28 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 36 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 158 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2253.08 |
| LogP ≤ 5 | 32.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze CID 154706832 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 154706832?
The IUPAC name of CID 154706832 (CID 154706832) is not available.
What is the SMILES notation for CID 154706832?
The canonical SMILES for CID 154706832 is CC(C)CCn1c2nc3ccc(cc31)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)C1C=CC=C(N1)c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1.
What is the InChIKey of CID 154706832?
The InChIKey is XNLOVYKWOKBFMT-RFIZXXDFSA-N. The full InChI is InChI=1S/C122H130N24O4S8/c1-73(2)53-57-143-99-69-79-45-49-83(99)129-103(143)87-37-33-41-91(123-87)107-133-115-119(151-107)137-111(155-115)95-65-77(141(9)10)66-96(127-95)112-138-120-116(156-112)134-108(152-120)92-42-34-38-88(124-92)104-131-85-51-47-81(71-101(85)145(104)59-55-75(5)6)149-63-31-27-23-19-15-16-20-24-28-32-64-150-82-48-52-86-102(72-82)146(60-56-76(7)8)106(132-86)90-40-36-44-94(126-90)110-136-118-122(154-110)140-114(158-118)98-68-78(142(11)12)67-97(128-98)113-139-121-117(157-113)135-109(153-121)93-43-35-39-89(125-93)105-130-84-50-46-80(70-100(84)144(105)58-54-74(3)4)148-62-30-26-22-18-14-13-17-21-25-29-61-147-79/h13-16,33-52,65-76,87,123H,17-32,53-64H2,1-12H3/b14-13-,16-15-.
What are the key properties of CID 154706832?
CID 154706832 has a molecular weight of 2253.08 g/mol, XLogP of 32.14, 14 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154706832 is sourced from PubChem (CID 154706832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).