[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate

C61H82ClN9O16 — CID 155383823

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(C)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C61H82ClN9O16/c1-33(2)52(68-47(72)20-13-12-14-26-71-48(73)23-24-49(71)74)56(78)67-40(18-16-25-64-58(63)80)55(77)66-39-22-21-38(30-42(39)82-9)54(76)65-36(5)57(79)86-46-31-50(75)70(8)41-28-37(29-43(83-10)51(41)62)27-34(3)17-15-19-45(84-11)60(6)32-44(85-59(81)69-60)35(4)53-61(46,7)87-53/h15,17,19,21-24,28-30,33,35-36,40,44-46,52-53H,12-14,16,18,20,25-27,31-32H2,1-11H3,(H,65,76)(H,66,77)(H,67,78)(H,68,72)(H,69,81)(H3,63,64,80)/b19-15+,34-17+/t35-,36+,40+,44+,45-,46+,52+,53+,60-,61+/m1/s1
InChIKeyANEIFZCFZFBBEP-VVOLWGGSSA-N
MW1232.83 g/mol
LogP5.06
Rot. Bonds23

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate (PubChem CID 155383823) has the molecular formula C61H82ClN9O16 and a molecular weight of 1232.83 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate
PubChem CID155383823
Molecular FormulaC61H82ClN9O16
Molecular Weight1232.83 g/mol
Exact Mass1231.56
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(C)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C61H82ClN9O16/c1-33(2)52(68-47(72)20-13-12-14-26-71-48(73)23-24-49(71)74)56(78)67-40(18-16-25-64-58(63)80)55(77)66-39-22-21-38(30-42(39)82-9)54(76)65-36(5)57(79)86-46-31-50(75)70(8)41-28-37(29-43(83-10)51(41)62)27-34(3)17-15-19-45(84-11)60(6)32-44(85-59(81)69-60)35(4)53-61(46,7)87-53/h15,17,19,21-24,28-30,33,35-36,40,44-46,52-53H,12-14,16,18,20,25-27,31-32H2,1-11H3,(H,65,76)(H,66,77)(H,67,78)(H,68,72)(H,69,81)(H3,63,64,80)/b19-15+,34-17+/t35-,36+,40+,44+,45-,46+,52+,53+,60-,61+/m1/s1
InChIKeyANEIFZCFZFBBEP-VVOLWGGSSA-N
XLogP5.06
TPSA334.06 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.83
LogP ≤ 55.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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 [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]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-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate (CID 155383823) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate is COc1cc(C(=O)N[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(C)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate?
The InChIKey is ANEIFZCFZFBBEP-VVOLWGGSSA-N. The full InChI is InChI=1S/C61H82ClN9O16/c1-33(2)52(68-47(72)20-13-12-14-26-71-48(73)23-24-49(71)74)56(78)67-40(18-16-25-64-58(63)80)55(77)66-39-22-21-38(30-42(39)82-9)54(76)65-36(5)57(79)86-46-31-50(75)70(8)41-28-37(29-43(83-10)51(41)62)27-34(3)17-15-19-45(84-11)60(6)32-44(85-59(81)69-60)35(4)53-61(46,7)87-53/h15,17,19,21-24,28-30,33,35-36,40,44-46,52-53H,12-14,16,18,20,25-27,31-32H2,1-11H3,(H,65,76)(H,66,77)(H,67,78)(H,68,72)(H,69,81)(H3,63,64,80)/b19-15+,34-17+/t35-,36+,40+,44+,45-,46+,52+,53+,60-,61+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate has a molecular weight of 1232.83 g/mol, XLogP of 5.06, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-pentamethyl-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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]amino]propanoate is sourced from PubChem (CID 155383823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).