[(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate

Name: [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C63H89BrClN5O15 — CID 158095308

IUPAC[(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate

SMILESCCC(CC)C(=O)OC(C)(C)CCCCC(=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(Br)c1)C(C)C

InChIInChI=1S/C63H89BrClN5O15/c1-13-41(14-2)58(76)85-61(7,8)25-16-15-20-42(71)32-43(36(3)4)57(75)68-46(21-18-26-67-59(66)77)48(72)30-39-23-24-45(44(64)28-39)69-60(78)83-52-33-53(73)70(10)47-29-40(31-49(80-11)55(47)65)27-37(5)19-17-22-51(81-12)63(79)34-50(82-54(74)35-63)38(6)56-62(52,9)84-56/h17,19,22-24,28-29,31,36,38,41,43,46,50-52,56,79H,13-16,18,20-21,25-27,30,32-35H2,1-12H3,(H,68,75)(H,69,78)(H3,66,67,77)/b22-17+,37-19+/t38-,43+,46+,50+,51-,52+,56+,62+,63-/m1/s1

InChIKeyQTSPAQXSSIWXGK-NVJSZEPOSA-N

MW1271.78 g/mol

LogP9.98

Rot. Bonds25

About [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate

[(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate (PubChem CID 158095308) has the molecular formula C63H89BrClN5O15 and a molecular weight of 1271.78 g/mol. Its IUPAC name is [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name	[(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate
PubChem CID	158095308
Molecular Formula	C63H89BrClN5O15
Molecular Weight	1271.78 g/mol
Exact Mass	1269.52
IUPAC Name	[(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate
SMILES	CCC(CC)C(=O)OC(C)(C)CCCCC(=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(Br)c1)C(C)C
InChI	InChI=1S/C63H89BrClN5O15/c1-13-41(14-2)58(76)85-61(7,8)25-16-15-20-42(71)32-43(36(3)4)57(75)68-46(21-18-26-67-59(66)77)48(72)30-39-23-24-45(44(64)28-39)69-60(78)83-52-33-53(73)70(10)47-29-40(31-49(80-11)55(47)65)27-37(5)19-17-22-51(81-12)63(79)34-50(82-54(74)35-63)38(6)56-62(52,9)84-56/h17,19,22-24,28-29,31,36,38,41,43,46,50-52,56,79H,13-16,18,20-21,25-27,30,32-35H2,1-12H3,(H,68,75)(H,69,78)(H3,66,67,77)/b22-17+,37-19+/t38-,43+,46+,50+,51-,52+,56+,62+,63-/m1/s1
InChIKey	QTSPAQXSSIWXGK-NVJSZEPOSA-N
XLogP	9.98
TPSA	280.82 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	25
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.78
LogP ≤ 5	9.98
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate?

The IUPAC name of [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate (CID 158095308) is [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate.

What is the SMILES notation for [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate?

The canonical SMILES for [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate is CCC(CC)C(=O)OC(C)(C)CCCCC(=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(Br)c1)C(C)C.

What is the InChIKey of [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate?

The InChIKey is QTSPAQXSSIWXGK-NVJSZEPOSA-N. The full InChI is InChI=1S/C63H89BrClN5O15/c1-13-41(14-2)58(76)85-61(7,8)25-16-15-20-42(71)32-43(36(3)4)57(75)68-46(21-18-26-67-59(66)77)48(72)30-39-23-24-45(44(64)28-39)69-60(78)83-52-33-53(73)70(10)47-29-40(31-49(80-11)55(47)65)27-37(5)19-17-22-51(81-12)63(79)34-50(82-54(74)35-63)38(6)56-62(52,9)84-56/h17,19,22-24,28-29,31,36,38,41,43,46,50-52,56,79H,13-16,18,20-21,25-27,30,32-35H2,1-12H3,(H,68,75)(H,69,78)(H3,66,67,77)/b22-17+,37-19+/t38-,43+,46+,50+,51-,52+,56+,62+,63-/m1/s1.

What are the key properties of [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate?

Where does this data come from?

All data for [(9S)-9-[[(3S)-1-[3-bromo-4-[[(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]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate is sourced from PubChem (CID 158095308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).