(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 134423993) has the molecular formula C50H65ClN4O16S and a molecular weight of 1045.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name	(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID	134423993
Molecular Formula	C50H65ClN4O16S
Molecular Weight	1045.60 g/mol
Exact Mass	1044.38
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILES	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)(C)OCCCSC1CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C1=O)[C@]1(C)O[C@H]1CC1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChI	InChI=1S/C50H65ClN4O16S/c1-28-10-8-11-36(66-7)50(64)26-32(68-47(63)52-50)23-38-49(4,70-38)37(25-41(58)53(5)33-21-30(20-28)22-34(65-6)43(33)51)69-46(62)48(2,3)67-18-9-19-72-35-24-42(59)54(44(35)60)27-29-12-14-31(15-13-29)45(61)71-55-39(56)16-17-40(55)57/h8,10-11,21-22,29,31-32,35-38,64H,9,12-20,23-27H2,1-7H3,(H,52,63)/b11-8+,28-10+/t29?,31?,32?,35?,36-,37+,38+,49+,50+/m1/s1
InChIKey	JEVNHINYXYYXLI-QBWRYMLHSA-N
XLogP	4.88
TPSA	246.45 Å²
H-Bond Donors	2
H-Bond Acceptors	17
Rotatable Bonds	14
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 134423993) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)(C)OCCCSC1CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C1=O)[C@]1(C)O[C@H]1CC1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is JEVNHINYXYYXLI-QBWRYMLHSA-N. The full InChI is InChI=1S/C50H65ClN4O16S/c1-28-10-8-11-36(66-7)50(64)26-32(68-47(63)52-50)23-38-49(4,70-38)37(25-41(58)53(5)33-21-30(20-28)22-34(65-6)43(33)51)69-46(62)48(2,3)67-18-9-19-72-35-24-42(59)54(44(35)60)27-29-12-14-31(15-13-29)45(61)71-55-39(56)16-17-40(55)57/h8,10-11,21-22,29,31-32,35-38,64H,9,12-20,23-27H2,1-7H3,(H,52,63)/b11-8+,28-10+/t29?,31?,32?,35?,36-,37+,38+,49+,50+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[1-[[(3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]oxy]-2-methyl-1-oxopropan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134423993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).