[(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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C60H81Br2ClFN5O13 — CID 158700606

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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate

SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(=O)C(CBr)CBr)C(C)C)cc2F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2

InChIInChI=1S/C60H81Br2ClFN5O13/c1-34(2)42(28-41(70)16-11-9-10-12-18-47(71)40(32-61)33-62)56(75)67-45(17-14-22-66-57(65)76)48(72)27-38-20-21-44(43(64)25-38)68-58(77)81-51-29-52(73)69(7)46-26-39(24-36(4)54(46)63)23-35(3)15-13-19-50(79-8)60(78)30-49(80-53(74)31-60)37(5)55-59(51,6)82-55/h13,15,19-21,24-26,34,37,40,42,45,49-51,55,78H,9-12,14,16-18,22-23,27-33H2,1-8H3,(H,67,75)(H,68,77)(H3,65,66,76)/b19-13+,35-15+/t37-,42+,45+,49+,50-,51+,55+,59+,60-/m1/s1

InChIKeyOIGAMEJYLIPVFX-VJUSAWHBSA-N

MW1294.59 g/mol

LogP9.65

Rot. Bonds25

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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate (PubChem CID 158700606) has the molecular formula C60H81Br2ClFN5O13 and a molecular weight of 1294.59 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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate
PubChem CID	158700606
Molecular Formula	C60H81Br2ClFN5O13
Molecular Weight	1294.59 g/mol
Exact Mass	1291.39
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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate
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)Nc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(=O)C(CBr)CBr)C(C)C)cc2F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
InChI	InChI=1S/C60H81Br2ClFN5O13/c1-34(2)42(28-41(70)16-11-9-10-12-18-47(71)40(32-61)33-62)56(75)67-45(17-14-22-66-57(65)76)48(72)27-38-20-21-44(43(64)25-38)68-58(77)81-51-29-52(73)69(7)46-26-39(24-36(4)54(46)63)23-35(3)15-13-19-50(79-8)60(78)30-49(80-53(74)31-60)37(5)55-59(51,6)82-55/h13,15,19-21,24-26,34,37,40,42,45,49-51,55,78H,9-12,14,16-18,22-23,27-33H2,1-8H3,(H,67,75)(H,68,77)(H3,65,66,76)/b19-13+,35-15+/t37-,42+,45+,49+,50-,51+,55+,59+,60-/m1/s1
InChIKey	OIGAMEJYLIPVFX-VJUSAWHBSA-N
XLogP	9.65
TPSA	262.36 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	25
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.59
LogP ≤ 5	9.65
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': '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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate with MolForge

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Related Compounds

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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate (CID 158700606) 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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate 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)Nc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(=O)C(CBr)CBr)C(C)C)cc2F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.

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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate?

The InChIKey is OIGAMEJYLIPVFX-VJUSAWHBSA-N. The full InChI is InChI=1S/C60H81Br2ClFN5O13/c1-34(2)42(28-41(70)16-11-9-10-12-18-47(71)40(32-61)33-62)56(75)67-45(17-14-22-66-57(65)76)48(72)27-38-20-21-44(43(64)25-38)68-58(77)81-51-29-52(73)69(7)46-26-39(24-36(4)54(46)63)23-35(3)15-13-19-50(79-8)60(78)30-49(80-53(74)31-60)37(5)55-59(51,6)82-55/h13,15,19-21,24-26,34,37,40,42,45,49-51,55,78H,9-12,14,16-18,22-23,27-33H2,1-8H3,(H,67,75)(H,68,77)(H3,65,66,76)/b19-13+,35-15+/t37-,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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]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)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 158700606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).