[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 167667566) has the molecular formula C63H84Br2ClF3N6O15 and a molecular weight of 1417.65 g/mol. Its IUPAC name is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

Compound Name	[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate
PubChem CID	167667566
Molecular Formula	C63H84Br2ClF3N6O15
Molecular Weight	1417.65 g/mol
Exact Mass	1414.40
IUPAC Name	[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate
SMILES	CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCOC(=O)C(CBr)CBr)C(C)C)cc2C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChI	InChI=1S/C63H84Br2ClF3N6O15/c1-34(2)44(29-42(76)17-12-11-13-23-87-58(82)41(32-64)33-65)55(79)72-46(18-15-22-71-59(70)83)48(77)28-39-20-21-43(45(26-39)63(67,68)69)56(80)74(8)38(6)57(81)89-51-30-52(78)75(9)47-27-40(25-36(4)53(47)66)24-35(3)16-14-19-50(86-10)62(85)31-49(88-60(84)73-62)37(5)54-61(51,7)90-54/h14,16,19-21,25-27,34,37-38,41,44,46,49-51,54,85H,11-13,15,17-18,22-24,28-33H2,1-10H3,(H,72,79)(H,73,84)(H3,70,71,83)/b19-14+,35-16+/t37-,38+,44+,46+,49+,50-,51+,54+,61+,62+/m1/s1
InChIKey	UTVAJANQFLQWAU-NNUOZOQFSA-N
XLogP	8.93
TPSA	291.90 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	26
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.65
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate (CID 167667566) is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCOC(=O)C(CBr)CBr)C(C)C)cc2C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

What is the InChIKey of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is UTVAJANQFLQWAU-NNUOZOQFSA-N. The full InChI is InChI=1S/C63H84Br2ClF3N6O15/c1-34(2)44(29-42(76)17-12-11-13-23-87-58(82)41(32-64)33-65)55(79)72-46(18-15-22-71-59(70)83)48(77)28-39-20-21-43(45(26-39)63(67,68)69)56(80)74(8)38(6)57(81)89-51-30-52(78)75(9)47-27-40(25-36(4)53(47)66)24-35(3)16-14-19-50(86-10)62(85)31-49(88-60(84)73-62)37(5)54-61(51,7)90-54/h14,16,19-21,25-27,34,37-38,41,44,46,49-51,54,85H,11-13,15,17-18,22-24,28-33H2,1-10H3,(H,72,79)(H,73,84)(H3,70,71,83)/b19-14+,35-16+/t37-,38+,44+,46+,49+,50-,51+,54+,61+,62+/m1/s1.

What are the key properties of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate?

Where does this data come from?

All data for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 167667566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).