[(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate

About [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate (PubChem CID 131637201) has the molecular formula C41H55ClN4O12S and a molecular weight of 863.43 g/mol. Its IUPAC name is [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate
PubChem CID	131637201
Molecular Formula	C41H55ClN4O12S
Molecular Weight	863.43 g/mol
Exact Mass	862.32
IUPAC Name	[(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate
SMILES	CCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@H]3O[C@@]23C)C1=O
InChI	InChI=1S/C41H55ClN4O12S/c1-10-46-34(49)19-29(37(46)50)59-15-14-32(47)44(6)24(4)38(51)57-31-20-33(48)45(7)26-17-25(18-27(54-8)35(26)42)16-22(2)12-11-13-30(55-9)41(53)21-28(56-39(52)43-41)23(3)36-40(31,5)58-36/h11-13,17-18,23-24,28-31,36,53H,10,14-16,19-21H2,1-9H3,(H,43,52)/t23-,24+,28+,29?,30-,31+,36-,40+,41+/m1/s1
InChIKey	YTBXYRVRAOJNNM-VDRNXOHASA-N
XLogP	3.79
TPSA	193.85 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	10
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.43
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate (CID 131637201) is [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate is CCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@H]3O[C@@]23C)C1=O.

What is the InChIKey of [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is YTBXYRVRAOJNNM-VDRNXOHASA-N. The full InChI is InChI=1S/C41H55ClN4O12S/c1-10-46-34(49)19-29(37(46)50)59-15-14-32(47)44(6)24(4)38(51)57-31-20-33(48)45(7)26-17-25(18-27(54-8)35(26)42)16-22(2)12-11-13-30(55-9)41(53)21-28(56-39(52)43-41)23(3)36-40(31,5)58-36/h11-13,17-18,23-24,28-31,36,53H,10,14-16,19-21H2,1-9H3,(H,43,52)/t23-,24+,28+,29?,30-,31+,36-,40+,41+/m1/s1.

What are the key properties of [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

Where does this data come from?

All data for [(1S,2R,3R,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 131637201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).