[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate (PubChem CID 159390152) has the molecular formula C64H87ClN6O16S and a molecular weight of 1263.95 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate
PubChem CID	159390152
Molecular Formula	C64H87ClN6O16S
Molecular Weight	1263.95 g/mol
Exact Mass	1262.56
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate
SMILES	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=S)CCCCCN3C(=O)CC(C)C3=O)C(C)C)c(O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChI	InChI=1S/C64H87ClN6O16S/c1-35(2)44(31-43(88)18-13-12-14-24-71-54(75)26-37(4)59(71)78)58(77)68-45(19-16-23-67-62(66)81)48(73)29-41-21-22-42(30-47(41)72)60(79)69(8)39(6)61(80)86-52-32-53(74)70(9)46-27-40(28-49(83-10)56(46)65)25-36(3)17-15-20-51(84-11)64(82)33-50(85-55(76)34-64)38(5)57-63(52,7)87-57/h15,17,20-22,27-28,30,35,37-39,44-45,50-52,57,72,82H,12-14,16,18-19,23-26,29,31-34H2,1-11H3,(H,68,77)(H3,66,67,81)/b20-15+,36-17+/t37?,38-,39+,44+,45+,50+,51-,52+,57+,63+,64-/m1/s1
InChIKey	TUFUJPBBJPNMTG-NRGUJVSPSA-N
XLogP	6.82
TPSA	303.34 Å²
H-Bond Donors	5
H-Bond Acceptors	17
Rotatable Bonds	24
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.95
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate (CID 159390152) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=S)CCCCCN3C(=O)CC(C)C3=O)C(C)C)c(O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate?

The InChIKey is TUFUJPBBJPNMTG-NRGUJVSPSA-N. The full InChI is InChI=1S/C64H87ClN6O16S/c1-35(2)44(31-43(88)18-13-12-14-24-71-54(75)26-37(4)59(71)78)58(77)68-45(19-16-23-67-62(66)81)48(73)29-41-21-22-42(30-47(41)72)60(79)69(8)39(6)61(80)86-52-32-53(74)70(9)46-27-40(28-49(83-10)56(46)65)25-36(3)17-15-20-51(84-11)64(82)33-50(85-55(76)34-64)38(5)57-63(52,7)87-57/h15,17,20-22,27-28,30,35,37-39,44-45,50-52,57,72,82H,12-14,16,18-19,23-26,29,31-34H2,1-11H3,(H,68,77)(H3,66,67,81)/b20-15+,36-17+/t37?,38-,39+,44+,45+,50+,51-,52+,57+,63+,64-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate is sourced from PubChem (CID 159390152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).