[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate

[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate (PubChem CID 165070691) has the molecular formula C62H88ClN7O16 and a molecular weight of 1222.87 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate
PubChem CID	165070691
Molecular Formula	C62H88ClN7O16
Molecular Weight	1222.87 g/mol
Exact Mass	1221.60
IUPAC Name	[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate
SMILES	COCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)C[C@H](OC(=O)N3)[C@@H](C)C3O[C@]32C)cc1)C(C)C
InChI	InChI=1S/C62H88ClN7O16/c1-36(2)45(32-44(71)24-27-81-11)56(75)66-46(17-14-25-65-58(64)77)48(72)31-41-20-22-42(23-21-41)35-83-60(79)68(8)26-15-19-52(73)69(9)40(6)57(76)85-51-33-53(74)70(10)47-30-43(29-38(4)54(47)63)28-37(3)16-13-18-50(82-12)62(80)34-49(84-59(78)67-62)39(5)55-61(51,7)86-55/h13,16,18,20-23,29-30,36,39-40,45-46,49-51,55,80H,14-15,17,19,24-28,31-35H2,1-12H3,(H,66,75)(H,67,78)(H3,64,65,77)/b18-13+,37-16+/t39-,40+,45+,46+,49+,50-,51+,55?,61+,62-/m1/s1
InChIKey	OWFBTHHCUHPDFQ-ZTSPRPDESA-N
XLogP	6.18
TPSA	304.37 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	25
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.87
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate (CID 165070691) is [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate is COCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)C[C@H](OC(=O)N3)[C@@H](C)C3O[C@]32C)cc1)C(C)C.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate?

The InChIKey is OWFBTHHCUHPDFQ-ZTSPRPDESA-N. The full InChI is InChI=1S/C62H88ClN7O16/c1-36(2)45(32-44(71)24-27-81-11)56(75)66-46(17-14-25-65-58(64)77)48(72)31-41-20-22-42(23-21-41)35-83-60(79)68(8)26-15-19-52(73)69(9)40(6)57(76)85-51-33-53(74)70(10)47-30-43(29-38(4)54(47)63)28-37(3)16-13-18-50(82-12)62(80)34-49(84-59(78)67-62)39(5)55-61(51,7)86-55/h13,16,18,20-23,29-30,36,39-40,45-46,49-51,55,80H,14-15,17,19,24-28,31-35H2,1-12H3,(H,66,75)(H,67,78)(H3,64,65,77)/b18-13+,37-16+/t39-,40+,45+,46+,49+,50-,51+,55?,61+,62-/m1/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate?

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-methoxy-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]butanoyl-methylamino]propanoate is sourced from PubChem (CID 165070691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).