CID 171517159

C46H60N8O6SSi — CID 171517159

IUPAC—

SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@@]1(C[Si]N1C(=O)[C@H](C(C)C)N(C)C(=O)N(C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C46H60N8O6SSi/c1-10-52-36-18-15-29-21-32(36)33(40(52)31-13-11-19-47-38(31)28(4)59-9)22-45(5,6)25-60-42(56)34-14-12-20-53(49-34)43(57)46(23-37-48-35(29)24-61-37)26-62-54(46)41(55)39(27(2)3)51(8)44(58)50(7)30-16-17-30/h11,13,15,18-19,21,24,27-28,30,34,39,49H,10,12,14,16-17,20,22-23,25-26H2,1-9H3/t28-,34-,39-,46+/m0/s1

InChIKeyVZWLDVJNSNYWLY-BKJTWYDYSA-N

MW881.19 g/mol

LogP6.51

Rot. Bonds8

About CID 171517159

CID 171517159 (PubChem CID 171517159) has the molecular formula C46H60N8O6SSi and a molecular weight of 881.19 g/mol.

Molecular Properties

Compound Name	CID 171517159
PubChem CID	171517159
Molecular Formula	C46H60N8O6SSi
Molecular Weight	881.19 g/mol
Exact Mass	880.41
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@@]1(C[Si]N1C(=O)[C@H](C(C)C)N(C)C(=O)N(C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C46H60N8O6SSi/c1-10-52-36-18-15-29-21-32(36)33(40(52)31-13-11-19-47-38(31)28(4)59-9)22-45(5,6)25-60-42(56)34-14-12-20-53(49-34)43(57)46(23-37-48-35(29)24-61-37)26-62-54(46)41(55)39(27(2)3)51(8)44(58)50(7)30-16-17-30/h11,13,15,18-19,21,24,27-28,30,34,39,49H,10,12,14,16-17,20,22-23,25-26H2,1-9H3/t28-,34-,39-,46+/m0/s1
InChIKey	VZWLDVJNSNYWLY-BKJTWYDYSA-N
XLogP	6.51
TPSA	142.44 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.19
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171517159?

The IUPAC name of CID 171517159 (CID 171517159) is not available.

What is the SMILES notation for CID 171517159?

The canonical SMILES for CID 171517159 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@@]1(C[Si]N1C(=O)[C@H](C(C)C)N(C)C(=O)N(C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 171517159?

The InChIKey is VZWLDVJNSNYWLY-BKJTWYDYSA-N. The full InChI is InChI=1S/C46H60N8O6SSi/c1-10-52-36-18-15-29-21-32(36)33(40(52)31-13-11-19-47-38(31)28(4)59-9)22-45(5,6)25-60-42(56)34-14-12-20-53(49-34)43(57)46(23-37-48-35(29)24-61-37)26-62-54(46)41(55)39(27(2)3)51(8)44(58)50(7)30-16-17-30/h11,13,15,18-19,21,24,27-28,30,34,39,49H,10,12,14,16-17,20,22-23,25-26H2,1-9H3/t28-,34-,39-,46+/m0/s1.

What are the key properties of CID 171517159?

CID 171517159 has a molecular weight of 881.19 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171517159 is sourced from PubChem (CID 171517159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).