[(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

[(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (PubChem CID 176768948) has the molecular formula C47H65ClN4O12S and a molecular weight of 945.57 g/mol. Its IUPAC name is [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
PubChem CID	176768948
Molecular Formula	C47H65ClN4O12S
Molecular Weight	945.57 g/mol
Exact Mass	944.40
IUPAC Name	[(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
SMILES	COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C)CC3)C1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2
InChI	InChI=1S/C47H65ClN4O12S/c1-26-13-15-30(16-14-26)25-52-40(55)22-35(43(52)56)65-18-17-38(53)50(6)29(4)44(57)63-37-23-39(54)51(7)32-20-31(21-33(60-8)41(32)48)19-27(2)11-10-12-36(61-9)47(59)24-34(62-45(58)49-47)28(3)42-46(37,5)64-42/h10-12,20-21,26,28-30,34-37,42,59H,13-19,22-25H2,1-9H3,(H,49,58)/b12-10-,27-11+/t26?,28-,29+,30?,34+,35?,36-,37-,42?,46+,47+/m1/s1
InChIKey	PRHGATHROSYZQL-RSVSWRLASA-N
XLogP	5.59
TPSA	193.85 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	11
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.57
LogP ≤ 5	5.59
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'}

Analyze [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (CID 176768948) is [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C)CC3)C1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2.

What is the InChIKey of [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The InChIKey is PRHGATHROSYZQL-RSVSWRLASA-N. The full InChI is InChI=1S/C47H65ClN4O12S/c1-26-13-15-30(16-14-26)25-52-40(55)22-35(43(52)56)65-18-17-38(53)50(6)29(4)44(57)63-37-23-39(54)51(7)32-20-31(21-33(60-8)41(32)48)19-27(2)11-10-12-36(61-9)47(59)24-34(62-45(58)49-47)28(3)42-46(37,5)64-42/h10-12,20-21,26,28-30,34-37,42,59H,13-19,22-25H2,1-9H3,(H,49,58)/b12-10-,27-11+/t26?,28-,29+,30?,34+,35?,36-,37-,42?,46+,47+/m1/s1.

What are the key properties of [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

Where does this data come from?

All data for [(1S,2R,5S,6R,16E,18Z,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-[methyl-[3-[1-[(4-methylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 176768948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).