[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate

C63H87ClF3N5O14 — CID 158995207

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 158995207) has the molecular formula C63H87ClF3N5O14 and a molecular weight of 1230.86 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 158995207
• Molecular Formula: C63H87ClF3N5O14
• Molecular Weight: 1230.86 g/mol
• Exact Mass: 1229.59
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate
• SMILES: CCC(CC)C(=O)CCCCCCC(=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(OC)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)c(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C63H87ClF3N5O14/c1-11-41(12-2)48(74)22-16-14-13-15-20-42(73)32-43(36(3)4)58(78)70-46(21-18-26-69-59(68)79)49(75)30-39-24-25-45(44(28-39)63(65,66)67)71-60(80)85-53-33-54(76)72(8)47-29-40(31-50(82-9)56(47)64)27-37(5)19-17-23-52(83-10)62(81)34-51(84-55(77)35-62)38(6)57-61(53,7)86-57/h17,19,23-25,28-29,31,36,38,41,43,46,51-53,57,81H,11-16,18,20-22,26-27,30,32-35H2,1-10H3,(H,70,78)(H,71,80)(H3,68,69,79)/b23-17+,37-19+/t38-,43+,46+,51+,52-,53+,57+,61+,62-/m1/s1
• InChIKey: YZOCXFWFUFCABG-HHQKWVALSA-N
• XLogP: 10.26
• TPSA: 271.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.86
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate (CID 158995207) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate is CCC(CC)C(=O)CCCCCCC(=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(OC)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)c(C(F)(F)F)c1)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

The InChIKey is YZOCXFWFUFCABG-HHQKWVALSA-N. The full InChI is InChI=1S/C63H87ClF3N5O14/c1-11-41(12-2)48(74)22-16-14-13-15-20-42(73)32-43(36(3)4)58(78)70-46(21-18-26-69-59(68)79)49(75)30-39-24-25-45(44(28-39)63(65,66)67)71-60(80)85-53-33-54(76)72(8)47-29-40(31-50(82-9)56(47)64)27-37(5)19-17-23-52(83-10)62(81)34-51(84-55(77)35-62)38(6)57-61(53,7)86-57/h17,19,23-25,28-29,31,36,38,41,43,46,51-53,57,81H,11-16,18,20-22,26-27,30,32-35H2,1-10H3,(H,70,78)(H,71,80)(H3,68,69,79)/b23-17+,37-19+/t38-,43+,46+,51+,52-,53+,57+,61+,62-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 1230.86 g/mol, XLogP of 10.26, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 158995207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).