[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate (PubChem CID 165085406) has the molecular formula C41H58ClN3O10S2 and a molecular weight of 852.51 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate
PubChem CID	165085406
Molecular Formula	C41H58ClN3O10S2
Molecular Weight	852.51 g/mol
Exact Mass	851.33
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate
SMILES	CNC(=O)CCCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C
InChI	InChI=1S/C41H58ClN3O10S2/c1-24-12-10-13-31(52-9)41(51)22-30(53-36(49)23-41)26(3)38-40(5,55-38)32(21-35(48)45(8)29-20-28(18-24)19-25(2)37(29)42)54-39(50)27(4)44(7)34(47)15-17-57-56-16-11-14-33(46)43-6/h10,12-13,19-20,26-27,30-32,38,51H,11,14-18,21-23H2,1-9H3,(H,43,46)/b13-10+,24-12+/t26-,27+,30+,31-,32+,38+,40+,41-/m1/s1
InChIKey	VVAVQILJBJXHBT-KCDYOXKWSA-N
XLogP	5.36
TPSA	164.31 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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': '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,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate (CID 165085406) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate is CNC(=O)CCCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate?

The InChIKey is VVAVQILJBJXHBT-KCDYOXKWSA-N. The full InChI is InChI=1S/C41H58ClN3O10S2/c1-24-12-10-13-31(52-9)41(51)22-30(53-36(49)23-41)26(3)38-40(5,55-38)32(21-35(48)45(8)29-20-28(18-24)19-25(2)37(29)42)54-39(50)27(4)44(7)34(47)15-17-57-56-16-11-14-33(46)43-6/h10,12-13,19-20,26-27,30-32,38,51H,11,14-18,21-23H2,1-9H3,(H,43,46)/b13-10+,24-12+/t26-,27+,30+,31-,32+,38+,40+,41-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[4-(methylamino)-4-oxobutyl]disulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 165085406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).