[(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate

Name: [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C61H80BrClF3N5O13 — CID 159911806

IUPAC[(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate

SMILESC=C(CBr)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(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)c(C(F)(F)F)c1)C(C)C

InChIInChI=1S/C61H80BrClF3N5O13/c1-34(2)42(29-41(72)17-12-10-11-13-19-47(73)37(5)33-62)56(77)69-45(18-15-23-68-57(67)78)48(74)28-39-21-22-44(43(26-39)61(64,65)66)70-58(79)83-51-30-52(75)71(8)46-27-40(25-36(4)54(46)63)24-35(3)16-14-20-50(81-9)60(80)31-49(82-53(76)32-60)38(6)55-59(51,7)84-55/h14,16,20-22,25-27,34,38,42,45,49-51,55,80H,5,10-13,15,17-19,23-24,28-33H2,1-4,6-9H3,(H,69,77)(H,70,79)(H3,67,68,78)/b20-14+,35-16+/t38-,42+,45+,49+,50-,51+,55+,59+,60-/m1/s1

InChIKeyOPMPYHMJTTURGW-GUJOYGOVSA-N

MW1263.68 g/mol

LogP10.08

Rot. Bonds24

About [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate

[(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 159911806) has the molecular formula C61H80BrClF3N5O13 and a molecular weight of 1263.68 g/mol. Its IUPAC name is [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name	[(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate
PubChem CID	159911806
Molecular Formula	C61H80BrClF3N5O13
Molecular Weight	1263.68 g/mol
Exact Mass	1261.46
IUPAC Name	[(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate
SMILES	C=C(CBr)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(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)c(C(F)(F)F)c1)C(C)C
InChI	InChI=1S/C61H80BrClF3N5O13/c1-34(2)42(29-41(72)17-12-10-11-13-19-47(73)37(5)33-62)56(77)69-45(18-15-23-68-57(67)78)48(74)28-39-21-22-44(43(26-39)61(64,65)66)70-58(79)83-51-30-52(75)71(8)46-27-40(25-36(4)54(46)63)24-35(3)16-14-20-50(81-9)60(80)31-49(82-53(76)32-60)38(6)55-59(51,7)84-55/h14,16,20-22,25-27,34,38,42,45,49-51,55,80H,5,10-13,15,17-19,23-24,28-33H2,1-4,6-9H3,(H,69,77)(H,70,79)(H3,67,68,78)/b20-14+,35-16+/t38-,42+,45+,49+,50-,51+,55+,59+,60-/m1/s1
InChIKey	OPMPYHMJTTURGW-GUJOYGOVSA-N
XLogP	10.08
TPSA	262.36 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	24
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.68
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'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 [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate (CID 159911806) is [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-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-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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate is C=C(CBr)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(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)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-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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

The InChIKey is OPMPYHMJTTURGW-GUJOYGOVSA-N. The full InChI is InChI=1S/C61H80BrClF3N5O13/c1-34(2)42(29-41(72)17-12-10-11-13-19-47(73)37(5)33-62)56(77)69-45(18-15-23-68-57(67)78)48(74)28-39-21-22-44(43(26-39)61(64,65)66)70-58(79)83-51-30-52(75)71(8)46-27-40(25-36(4)54(46)63)24-35(3)16-14-20-50(81-9)60(80)31-49(82-53(76)32-60)38(6)55-59(51,7)84-55/h14,16,20-22,25-27,34,38,42,45,49-51,55,80H,5,10-13,15,17-19,23-24,28-33H2,1-4,6-9H3,(H,69,77)(H,70,79)(H3,67,68,78)/b20-14+,35-16+/t38-,42+,45+,49+,50-,51+,55+,59+,60-/m1/s1.

What are the key properties of [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate?

Where does this data come from?

All data for [(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] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 159911806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).