[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate — IUPAC name, SMILES, InChIKey & properties

Name: [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate

[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate (PubChem CID 160693950) has the molecular formula C68H90BrClN6O15 and a molecular weight of 1346.85 g/mol. Its IUPAC name is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Name	[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
PubChem CID	160693950
Molecular Formula	C68H90BrClN6O15
Molecular Weight	1346.85 g/mol
Exact Mass	1344.53
IUPAC Name	[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
SMILES	C=C(CBr)C(=O)OC(C)(C)CCCCC(=O)C[C@H](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)c2ncccc12)C(C)C
InChI	InChI=1S/C68H90BrClN6O15/c1-38(2)49(33-46(77)20-14-15-26-66(8,9)91-63(83)41(5)37-69)61(81)74-50(22-18-28-73-65(71)85)52(78)32-45-24-25-48(59-47(45)21-17-27-72-59)62(82)75(11)43(7)64(84)89-55-34-56(79)76(12)51-31-44(30-40(4)58(51)70)29-39(3)19-16-23-54(87-13)68(86)35-53(88-57(80)36-68)42(6)60-67(55,10)90-60/h16-17,19,21,23-25,27,30-31,38,42-43,49-50,53-55,60,86H,5,14-15,18,20,22,26,28-29,32-37H2,1-4,6-13H3,(H,74,81)(H3,71,73,85)/b23-16+,39-19+/t42-,43+,49+,50+,53+,54-,55+,60+,67+,68-/m1/s1
InChIKey	AEBIBEPZHOEPFU-XFDWJJSOSA-N
XLogP	9.04
TPSA	292.76 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	25
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.85
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	4
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'}

Analyze [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

The IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate (CID 160693950) is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate.

What is the SMILES notation for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

The canonical SMILES for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OC(C)(C)CCCCC(=O)C[C@H](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)c2ncccc12)C(C)C.

What is the InChIKey of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

The InChIKey is AEBIBEPZHOEPFU-XFDWJJSOSA-N. The full InChI is InChI=1S/C68H90BrClN6O15/c1-38(2)49(33-46(77)20-14-15-26-66(8,9)91-63(83)41(5)37-69)61(81)74-50(22-18-28-73-65(71)85)52(78)32-45-24-25-48(59-47(45)21-17-27-72-59)62(82)75(11)43(7)64(84)89-55-34-56(79)76(12)51-31-44(30-40(4)58(51)70)29-39(3)19-16-23-54(87-13)68(86)35-53(88-57(80)36-68)42(6)60-67(55,10)90-60/h16-17,19,21,23-25,27,30-31,38,42-43,49-50,53-55,60,86H,5,14-15,18,20,22,26,28-29,32-37H2,1-4,6-13H3,(H,74,81)(H3,71,73,85)/b23-16+,39-19+/t42-,43+,49+,50+,53+,54-,55+,60+,67+,68-/m1/s1.

What are the key properties of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

Where does this data come from?

All data for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[8-[[(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]quinolin-5-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 160693950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).