[(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

[(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 172955968) has the molecular formula C62H81ClN6O13S2 and a molecular weight of 1217.95 g/mol. Its IUPAC name is [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Name	[(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
PubChem CID	172955968
Molecular Formula	C62H81ClN6O13S2
Molecular Weight	1217.95 g/mol
Exact Mass	1216.50
IUPAC Name	[(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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)CCSSC(C)(C)CC(=O)N/N=C2/CCCCc3cc(CC(=O)CCCCCN4C(=O)C=CC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChI	InChI=1S/C62H81ClN6O13S2/c1-37-17-16-21-49(79-10)62(78)35-48(80-59(77)64-62)39(3)57-61(7,82-57)50(34-55(75)68(9)47-33-42(29-37)30-38(2)56(47)63)81-58(76)40(4)67(8)52(72)26-28-83-84-60(5,6)36-51(71)66-65-46-20-14-13-18-43-31-41(22-23-45(43)46)32-44(70)19-12-11-15-27-69-53(73)24-25-54(69)74/h16-17,21-25,30-31,33,39-40,48-50,57,78H,11-15,18-20,26-29,32,34-36H2,1-10H3,(H,64,77)(H,66,71)/b21-16-,37-17-,65-46-/t39-,40+,48+,49-,50+,57+,61+,62+/m1/s1
InChIKey	KNENXFGAEXMYEX-CUVFSXKVSA-N
XLogP	8.60
TPSA	243.15 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	20
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.95
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate 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,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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (CID 172955968) is [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]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)CCSSC(C)(C)CC(=O)N/N=C2/CCCCc3cc(CC(=O)CCCCCN4C(=O)C=CC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

What is the InChIKey of [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is KNENXFGAEXMYEX-CUVFSXKVSA-N. The full InChI is InChI=1S/C62H81ClN6O13S2/c1-37-17-16-21-49(79-10)62(78)35-48(80-59(77)64-62)39(3)57-61(7,82-57)50(34-55(75)68(9)47-33-42(29-37)30-38(2)56(47)63)81-58(76)40(4)67(8)52(72)26-28-83-84-60(5,6)36-51(71)66-65-46-20-14-13-18-43-31-41(22-23-45(43)46)32-44(70)19-12-11-15-27-69-53(73)24-25-54(69)74/h16-17,21-25,30-31,33,39-40,48-50,57,78H,11-15,18-20,26-29,32,34-36H2,1-10H3,(H,64,77)(H,66,71)/b21-16-,37-17-,65-46-/t39-,40+,48+,49-,50+,57+,61+,62+/m1/s1.

What are the key properties of [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

Where does this data come from?

All data for [(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] (2S)-2-[3-[[4-[(2Z)-2-[2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 172955968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).