CID 162824179

C71H93N5O12S2 — CID 162824179

IUPAC—

SMILESCO[C@H](CO)[C@H]1C[C@@H]2CC[C@@]3(CC[C@]4(CC[C@H](NC[C@H](C)O)c5cc(O)ccc5C4)C3)C[C@@]23NCOc2c4cc(c5c2O[C@@H](O)[C@H](C5)[C@H]2CSSC[C@@H](C(C)C)/N=C(/N)N[C@H]2C#C[C@]32C=C[C@H]1C2)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC4

InChIInChI=1S/C71H93N5O12S2/c1-41(2)60-36-90-89-35-57-56-30-55-44-9-13-50(81)28-49(80)12-8-43-11-15-61(83)64(87-40-78)52(43)7-5-6-45(26-44)63(65(55)88-66(56)84)86-39-74-71-38-69(25-24-68(37-69)21-18-58(73-33-42(3)79)53-29-51(82)14-10-46(53)31-68)20-17-48(71)27-54(62(34-77)85-4)47-16-22-70(71,32-47)23-19-59(57)75-67(72)76-60/h10-11,14-16,22,26,29,41-42,47-48,50,54,56-60,62,66,73-74,77-79,81-84H,6,8-9,12-13,17-18,20-21,24-25,27-28,30-40H2,1-4H3,(H3,72,75,76)/t42-,47-,48-,50+,54-,56+,57+,58-,59-,60-,62+,66+,68-,69-,70-,71+/m0/s1

InChIKeyZVNVKRCPUXQAFA-ZYSRVPHOSA-N

MW1272.68 g/mol

LogP7.67

Rot. Bonds9

About CID 162824179

CID 162824179 (PubChem CID 162824179) has the molecular formula C71H93N5O12S2 and a molecular weight of 1272.68 g/mol.

Molecular Properties

Compound Name	CID 162824179
PubChem CID	162824179
Molecular Formula	C71H93N5O12S2
Molecular Weight	1272.68 g/mol
Exact Mass	1271.63
IUPAC Name	—
SMILES	CO[C@H](CO)[C@H]1C[C@@H]2CC[C@@]3(CC[C@]4(CC[C@H](NC[C@H](C)O)c5cc(O)ccc5C4)C3)C[C@@]23NCOc2c4cc(c5c2O[C@@H](O)[C@H](C5)[C@H]2CSSC[C@@H](C(C)C)/N=C(/N)N[C@H]2C#C[C@]32C=C[C@H]1C2)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC4
InChI	InChI=1S/C71H93N5O12S2/c1-41(2)60-36-90-89-35-57-56-30-55-44-9-13-50(81)28-49(80)12-8-43-11-15-61(83)64(87-40-78)52(43)7-5-6-45(26-44)63(65(55)88-66(56)84)86-39-74-71-38-69(25-24-68(37-69)21-18-58(73-33-42(3)79)53-29-51(82)14-10-46(53)31-68)20-17-48(71)27-54(62(34-77)85-4)47-16-22-70(71,32-47)23-19-59(57)75-67(72)76-60/h10-11,14-16,22,26,29,41-42,47-48,50,54,56-60,62,66,73-74,77-79,81-84H,6,8-9,12-13,17-18,20-21,24-25,27-28,30-40H2,1-4H3,(H3,72,75,76)/t42-,47-,48-,50+,54-,56+,57+,58-,59-,60-,62+,66+,68-,69-,70-,71+/m0/s1
InChIKey	ZVNVKRCPUXQAFA-ZYSRVPHOSA-N
XLogP	7.67
TPSA	270.07 Å²
H-Bond Donors	11
H-Bond Acceptors	19
Rotatable Bonds	9
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.68
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162824179?

The IUPAC name of CID 162824179 (CID 162824179) is not available.

What is the SMILES notation for CID 162824179?

The canonical SMILES for CID 162824179 is CO[C@H](CO)[C@H]1C[C@@H]2CC[C@@]3(CC[C@]4(CC[C@H](NC[C@H](C)O)c5cc(O)ccc5C4)C3)C[C@@]23NCOc2c4cc(c5c2O[C@@H](O)[C@H](C5)[C@H]2CSSC[C@@H](C(C)C)/N=C(/N)N[C@H]2C#C[C@]32C=C[C@H]1C2)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC4.

What is the InChIKey of CID 162824179?

The InChIKey is ZVNVKRCPUXQAFA-ZYSRVPHOSA-N. The full InChI is InChI=1S/C71H93N5O12S2/c1-41(2)60-36-90-89-35-57-56-30-55-44-9-13-50(81)28-49(80)12-8-43-11-15-61(83)64(87-40-78)52(43)7-5-6-45(26-44)63(65(55)88-66(56)84)86-39-74-71-38-69(25-24-68(37-69)21-18-58(73-33-42(3)79)53-29-51(82)14-10-46(53)31-68)20-17-48(71)27-54(62(34-77)85-4)47-16-22-70(71,32-47)23-19-59(57)75-67(72)76-60/h10-11,14-16,22,26,29,41-42,47-48,50,54,56-60,62,66,73-74,77-79,81-84H,6,8-9,12-13,17-18,20-21,24-25,27-28,30-40H2,1-4H3,(H3,72,75,76)/t42-,47-,48-,50+,54-,56+,57+,58-,59-,60-,62+,66+,68-,69-,70-,71+/m0/s1.

What are the key properties of CID 162824179?

CID 162824179 has a molecular weight of 1272.68 g/mol, XLogP of 7.67, 9 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162824179 is sourced from PubChem (CID 162824179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).