(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C26H33ClN2O5 — CID 145202568

IUPAC(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1C[C@@H]1C[C@H](C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C26H33ClN2O5/c1-16-7-5-6-8-18-14-19(33-25(31)28-18)15-22-26(2,34-22)10-9-23(30)29(3)20-12-17(11-16)13-21(32-4)24(20)27/h5-7,12-13,18-19,22H,8-11,14-15H2,1-4H3,(H,28,31)/b6-5+,16-7+/t18-,19-,22-,26-/m0/s1
InChIKeyVGHFTIZXYAGENM-KZKHXLQKSA-N
MW489.01 g/mol
LogP4.95
Rot. Bonds1

About (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 145202568) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

Compound Name(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
PubChem CID145202568
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1C[C@@H]1C[C@H](C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C26H33ClN2O5/c1-16-7-5-6-8-18-14-19(33-25(31)28-18)15-22-26(2,34-22)10-9-23(30)29(3)20-12-17(11-16)13-21(32-4)24(20)27/h5-7,12-13,18-19,22H,8-11,14-15H2,1-4H3,(H,28,31)/b6-5+,16-7+/t18-,19-,22-,26-/m0/s1
InChIKeyVGHFTIZXYAGENM-KZKHXLQKSA-N
XLogP4.95
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione with MolForge

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Related Compounds

(16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 138599254
(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 166959675
(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 144746786
(1S,3S,5S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 146228598
(8Z,16E,18E)-12-methoxy-5,9,16-trimethyl-11-propyl-8-propylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-23-one
CID 144752202
(2S,4S,15E,17E,20R)-10-chloro-20-hydroxy-11-methoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 145202565
(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 167070612
[6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
CID 89354898
[(1S,2S,4R,5S,15E,17E)-10-chloro-11-methoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (3R,6S)-6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
CID 134423987
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 123991447
[(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-10-yl] formate
CID 166933320
N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide
CID 166933332

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The IUPAC name of (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 145202568) is (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.
What is the SMILES notation for (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The canonical SMILES for (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1C[C@@H]1C[C@H](C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The InChIKey is VGHFTIZXYAGENM-KZKHXLQKSA-N. The full InChI is InChI=1S/C26H33ClN2O5/c1-16-7-5-6-8-18-14-19(33-25(31)28-18)15-22-26(2,34-22)10-9-23(30)29(3)20-12-17(11-16)13-21(32-4)24(20)27/h5-7,12-13,18-19,22H,8-11,14-15H2,1-4H3,(H,28,31)/b6-5+,16-7+/t18-,19-,22-,26-/m0/s1.
What are the key properties of (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 489.01 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 145202568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).