CID 162893571

C61H83N3O11S2 — CID 162893571

IUPAC—

SMILESCC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@@H](O)[C@@]6(CC[C@@H](Cn7ccnc7)C6)[C@]35C)[C@@H](O)SSC[C@H]3CCC[C@H](CO)[C@]35C(=O)N(C[C@@]53CCC[C@@H]3O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O

InChIInChI=1S/C61H83N3O11S2/c1-34(2)35(3)49-51(75-49)59(73)16-6-10-38-24-43-44-26-48(69)58(28-45(67)50(70)55(54(43,58)4)17-12-37(27-55)29-63-21-20-62-33-63)53(72)77-76-31-40-9-5-8-39(30-65)61(40)52(71)64(32-56(61)15-7-11-47(56)68)41-22-36(23-42(66)25-41)13-18-57(38)46(59)14-19-60(44,57)74/h6,10,20-23,25-26,33-35,37-40,43,45-47,49-51,53,65-68,70,72-74H,5,7-9,11-19,24,27-32H2,1-4H3/t35-,37-,38-,39-,40-,43+,45-,46+,47+,49+,50-,51-,53+,54+,55+,56-,57-,58+,59-,60-,61-/m1/s1

InChIKeyRTSPEUSIAXZHTR-RRHIWXPFSA-N

MW1098.48 g/mol

LogP7.14

Rot. Bonds6

About CID 162893571

CID 162893571 (PubChem CID 162893571) has the molecular formula C61H83N3O11S2 and a molecular weight of 1098.48 g/mol.

Molecular Properties

Compound Name	CID 162893571
PubChem CID	162893571
Molecular Formula	C61H83N3O11S2
Molecular Weight	1098.48 g/mol
Exact Mass	1097.55
IUPAC Name	—
SMILES	CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@@H](O)[C@@]6(CC[C@@H](Cn7ccnc7)C6)[C@]35C)[C@@H](O)SSC[C@H]3CCC[C@H](CO)[C@]35C(=O)N(C[C@@]53CCC[C@@H]3O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O
InChI	InChI=1S/C61H83N3O11S2/c1-34(2)35(3)49-51(75-49)59(73)16-6-10-38-24-43-44-26-48(69)58(28-45(67)50(70)55(54(43,58)4)17-12-37(27-55)29-63-21-20-62-33-63)53(72)77-76-31-40-9-5-8-39(30-65)61(40)52(71)64(32-56(61)15-7-11-47(56)68)41-22-36(23-42(66)25-41)13-18-57(38)46(59)14-19-60(44,57)74/h6,10,20-23,25-26,33-35,37-40,43,45-47,49-51,53,65-68,70,72-74H,5,7-9,11-19,24,27-32H2,1-4H3/t35-,37-,38-,39-,40-,43+,45-,46+,47+,49+,50-,51-,53+,54+,55+,56-,57-,58+,59-,60-,61-/m1/s1
InChIKey	RTSPEUSIAXZHTR-RRHIWXPFSA-N
XLogP	7.14
TPSA	229.57 Å²
H-Bond Donors	8
H-Bond Acceptors	15
Rotatable Bonds	6
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.48
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162893571?

The IUPAC name of CID 162893571 (CID 162893571) is not available.

What is the SMILES notation for CID 162893571?

The canonical SMILES for CID 162893571 is CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@@H](O)[C@@]6(CC[C@@H](Cn7ccnc7)C6)[C@]35C)[C@@H](O)SSC[C@H]3CCC[C@H](CO)[C@]35C(=O)N(C[C@@]53CCC[C@@H]3O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O.

What is the InChIKey of CID 162893571?

The InChIKey is RTSPEUSIAXZHTR-RRHIWXPFSA-N. The full InChI is InChI=1S/C61H83N3O11S2/c1-34(2)35(3)49-51(75-49)59(73)16-6-10-38-24-43-44-26-48(69)58(28-45(67)50(70)55(54(43,58)4)17-12-37(27-55)29-63-21-20-62-33-63)53(72)77-76-31-40-9-5-8-39(30-65)61(40)52(71)64(32-56(61)15-7-11-47(56)68)41-22-36(23-42(66)25-41)13-18-57(38)46(59)14-19-60(44,57)74/h6,10,20-23,25-26,33-35,37-40,43,45-47,49-51,53,65-68,70,72-74H,5,7-9,11-19,24,27-32H2,1-4H3/t35-,37-,38-,39-,40-,43+,45-,46+,47+,49+,50-,51-,53+,54+,55+,56-,57-,58+,59-,60-,61-/m1/s1.

What are the key properties of CID 162893571?

CID 162893571 has a molecular weight of 1098.48 g/mol, XLogP of 7.14, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162893571 is sourced from PubChem (CID 162893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).