[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 118584165) has the molecular formula C41H61ClN4O9S2 and a molecular weight of 853.54 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate
PubChem CID	118584165
Molecular Formula	C41H61ClN4O9S2
Molecular Weight	853.54 g/mol
Exact Mass	852.36
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate
SMILES	C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCON)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
InChI	InChI=1S/C41H61ClN4O9S2/c1-24-13-11-14-26(3)41(51)23-31(53-38(50)44-41)27(4)36-40(8,55-36)32(22-34(48)46(10)30-21-29(19-24)20-25(2)35(30)42)54-37(49)28(5)45(9)33(47)15-16-39(6,7)57-56-18-12-17-52-43/h11,13-14,20-21,26-28,31-32,36,51H,12,15-19,22-23,43H2,1-10H3,(H,44,50)/b14-11+,24-13+/t26-,27-,28+,31+,32+,36+,40+,41+/m1/s1
InChIKey	XURIFWLOVWGHLZ-HNXANWJUSA-N
XLogP	6.66
TPSA	173.26 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.54
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate (CID 118584165) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate is C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCON)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is XURIFWLOVWGHLZ-HNXANWJUSA-N. The full InChI is InChI=1S/C41H61ClN4O9S2/c1-24-13-11-14-26(3)41(51)23-31(53-38(50)44-41)27(4)36-40(8,55-36)32(22-34(48)46(10)30-21-29(19-24)20-25(2)35(30)42)54-37(49)28(5)45(9)33(47)15-16-39(6,7)57-56-18-12-17-52-43/h11,13-14,20-21,26-28,31-32,36,51H,12,15-19,22-23,43H2,1-10H3,(H,44,50)/b14-11+,24-13+/t26-,27-,28+,31+,32+,36+,40+,41+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 118584165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).