[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate

C66H90BrClN6O16 — CID 157466867

About [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate

[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate (PubChem CID 157466867) has the molecular formula C66H90BrClN6O16 and a molecular weight of 1338.83 g/mol. Its IUPAC name is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
• PubChem CID: 157466867
• Molecular Formula: C66H90BrClN6O16
• Molecular Weight: 1338.83 g/mol
• Exact Mass: 1336.53
• IUPAC Name: [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
• SMILES: C=C(CBr)C(=O)OC(C)CCCCC(=O)CC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=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)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1C(=O)NC)C(C)C
• InChI: InChI=1S/C66H90BrClN6O16/c1-36(2)47(31-46(75)20-15-14-19-40(6)87-62(82)39(5)35-67)60(80)72-49(21-17-25-71-64(69)84)51(76)30-44-23-24-45(29-48(44)59(79)70-10)61(81)73(11)42(8)63(83)89-54-32-55(77)74(12)50-28-43(27-38(4)57(50)68)26-37(3)18-16-22-53(86-13)66(85)33-52(88-56(78)34-66)41(7)58-65(54,9)90-58/h16,18,22-24,27-29,36,40-42,47,49,52-54,58,85H,5,14-15,17,19-21,25-26,30-35H2,1-4,6-13H3,(H,70,79)(H,72,80)(H3,69,71,84)/b22-16+,37-18+/t40?,41-,42+,47?,49+,52+,53-,54+,58+,65+,66-/m1/s1
• InChIKey: GIINTHMYRSJDMQ-MUYAROTKSA-N
• XLogP: 7.46
• TPSA: 308.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.83
LogP ≤ 5	7.46
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': '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 [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

The IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate (CID 157466867) is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate.

What is the SMILES notation for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

The canonical SMILES for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OC(C)CCCCC(=O)CC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=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)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1C(=O)NC)C(C)C.

What is the InChIKey of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

The InChIKey is GIINTHMYRSJDMQ-MUYAROTKSA-N. The full InChI is InChI=1S/C66H90BrClN6O16/c1-36(2)47(31-46(75)20-15-14-19-40(6)87-62(82)39(5)35-67)60(80)72-49(21-17-25-71-64(69)84)51(76)30-44-23-24-45(29-48(44)59(79)70-10)61(81)73(11)42(8)63(83)89-54-32-55(77)74(12)50-28-43(27-38(4)57(50)68)26-37(3)18-16-22-53(86-13)66(85)33-52(88-56(78)34-66)41(7)58-65(54,9)90-58/h16,18,22-24,27-29,36,40-42,47,49,52-54,58,85H,5,14-15,17,19-21,25-26,30-35H2,1-4,6-13H3,(H,70,79)(H,72,80)(H3,69,71,84)/b22-16+,37-18+/t40?,41-,42+,47?,49+,52+,53-,54+,58+,65+,66-/m1/s1.

What are the key properties of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 1338.83 g/mol, XLogP of 7.46, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 157466867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).