[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate

C60H81BrClN5O14 — CID 157189282

About [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate (PubChem CID 157189282) has the molecular formula C60H81BrClN5O14 and a molecular weight of 1211.69 g/mol. Its IUPAC name is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate
• PubChem CID: 157189282
• Molecular Formula: C60H81BrClN5O14
• Molecular Weight: 1211.69 g/mol
• Exact Mass: 1209.47
• IUPAC Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate
• SMILES: C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1C)C(C)C
• InChI: InChI=1S/C60H81BrClN5O14/c1-34(2)44(29-43(68)17-12-11-13-23-78-56(73)38(6)33-61)55(72)66-45(18-15-22-64-57(63)74)47(69)28-41-20-21-42(26-36(41)4)65-58(75)80-50-30-51(70)67(9)46-27-40(25-37(5)53(46)62)24-35(3)16-14-19-49(77-10)60(76)31-48(79-52(71)32-60)39(7)54-59(50,8)81-54/h14,16,19-21,25-27,34,39,44-45,48-50,54,76H,6,11-13,15,17-18,22-24,28-33H2,1-5,7-10H3,(H,65,75)(H,66,72)(H3,63,64,74)/b19-14+,35-16+/t39-,44+,45+,48+,49-,50+,54+,59+,60-/m1/s1
• InChIKey: WUZXJUZBJNQSBU-ZHVFMUMOSA-N
• XLogP: 8.56
• TPSA: 271.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.69
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?

The IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate (CID 157189282) is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate.

What is the SMILES notation for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?

The canonical SMILES for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1C)C(C)C.

What is the InChIKey of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?

The InChIKey is WUZXJUZBJNQSBU-ZHVFMUMOSA-N. The full InChI is InChI=1S/C60H81BrClN5O14/c1-34(2)44(29-43(68)17-12-11-13-23-78-56(73)38(6)33-61)55(72)66-45(18-15-22-64-57(63)74)47(69)28-41-20-21-42(26-36(41)4)65-58(75)80-50-30-51(70)67(9)46-27-40(25-37(5)53(46)62)24-35(3)16-14-19-49(77-10)60(76)31-48(79-52(71)32-60)39(7)54-59(50,8)81-54/h14,16,19-21,25-27,34,39,44-45,48-50,54,76H,6,11-13,15,17-18,22-24,28-33H2,1-5,7-10H3,(H,65,75)(H,66,72)(H3,63,64,74)/b19-14+,35-16+/t39-,44+,45+,48+,49-,50+,54+,59+,60-/m1/s1.

What are the key properties of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 1211.69 g/mol, XLogP of 8.56, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,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-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 157189282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).