CID 162127048

C70H90Cl2N4O10S2 — CID 162127048

IUPAC—

SMILESC=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(/C=C/C[C@H](C)[C@H]1C)CCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CO)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3

InChIInChI=1S/C36H45ClN2O4S.C34H45ClN2O6S/c1-24-7-4-16-36(17-6-18-43-36)31-12-9-28(31)21-39-22-35(15-5-8-26-19-29(37)11-13-30(26)35)23-42-33-14-10-27(20-32(33)39)34(40)38-44(3,41)25(24)2;1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2/h4,10-11,13-14,16,19-20,24-25,28,31H,3,5-9,12,15,17-18,21-23H2,1-2H3,(H,38,40,41);9-10,12-13,16-17,22-23,26,29,38H,4-8,11,14-15,18-21H2,1-3H3,(H,36,39)/b16-4+;/t24-,25+,28-,31+,35-,36+,44?;22-,23+,26-,29+,33-,34+/m00/s1

InChIKeyZIEBGZVLHGQZSX-CILWUSKBSA-N

MW1282.55 g/mol

LogP12.22

Rot. Bonds2

About CID 162127048

CID 162127048 (PubChem CID 162127048) has the molecular formula C70H90Cl2N4O10S2 and a molecular weight of 1282.55 g/mol.

Molecular Properties

Compound Name	CID 162127048
PubChem CID	162127048
Molecular Formula	C70H90Cl2N4O10S2
Molecular Weight	1282.55 g/mol
Exact Mass	1280.55
IUPAC Name	—
SMILES	C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(/C=C/C[C@H](C)[C@H]1C)CCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CO)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C36H45ClN2O4S.C34H45ClN2O6S/c1-24-7-4-16-36(17-6-18-43-36)31-12-9-28(31)21-39-22-35(15-5-8-26-19-29(37)11-13-30(26)35)23-42-33-14-10-27(20-32(33)39)34(40)38-44(3,41)25(24)2;1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2/h4,10-11,13-14,16,19-20,24-25,28,31H,3,5-9,12,15,17-18,21-23H2,1-2H3,(H,38,40,41);9-10,12-13,16-17,22-23,26,29,38H,4-8,11,14-15,18-21H2,1-3H3,(H,36,39)/b16-4+;/t24-,25+,28-,31+,35-,36+,44?;22-,23+,26-,29+,33-,34+/m00/s1
InChIKey	ZIEBGZVLHGQZSX-CILWUSKBSA-N
XLogP	12.22
TPSA	173.04 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	2
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.55
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162127048?

The IUPAC name of CID 162127048 (CID 162127048) is not available.

What is the SMILES notation for CID 162127048?

The canonical SMILES for CID 162127048 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(/C=C/C[C@H](C)[C@H]1C)CCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CO)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of CID 162127048?

The InChIKey is ZIEBGZVLHGQZSX-CILWUSKBSA-N. The full InChI is InChI=1S/C36H45ClN2O4S.C34H45ClN2O6S/c1-24-7-4-16-36(17-6-18-43-36)31-12-9-28(31)21-39-22-35(15-5-8-26-19-29(37)11-13-30(26)35)23-42-33-14-10-27(20-32(33)39)34(40)38-44(3,41)25(24)2;1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2/h4,10-11,13-14,16,19-20,24-25,28,31H,3,5-9,12,15,17-18,21-23H2,1-2H3,(H,38,40,41);9-10,12-13,16-17,22-23,26,29,38H,4-8,11,14-15,18-21H2,1-3H3,(H,36,39)/b16-4+;/t24-,25+,28-,31+,35-,36+,44?;22-,23+,26-,29+,33-,34+/m00/s1.

What are the key properties of CID 162127048?

CID 162127048 has a molecular weight of 1282.55 g/mol, XLogP of 12.22, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162127048 is sourced from PubChem (CID 162127048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).