(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

C27H35ClN2O5 — CID 144746786

IUPAC(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C27H35ClN2O5/c1-16-8-6-7-9-19-15-21(34-26(32)29-19)17(2)25-27(3,35-25)11-10-23(31)30(4)20-13-18(12-16)14-22(33-5)24(20)28/h6-8,13-14,17,19,21,25H,9-12,15H2,1-5H3,(H,29,32)/b7-6+,16-8+/t17-,19?,21?,25+,27+/m1/s1
InChIKeySDWLIZNZWWEVDN-UFUCTUKDSA-N
MW503.04 g/mol
LogP5.20
Rot. Bonds1

About (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

(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 (PubChem CID 144746786) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144746786
Molecular FormulaC27H35ClN2O5
Molecular Weight503.04 g/mol
Exact Mass502.22
IUPAC Name(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C27H35ClN2O5/c1-16-8-6-7-9-19-15-21(34-26(32)29-19)17(2)25-27(3,35-25)11-10-23(31)30(4)20-13-18(12-16)14-22(33-5)24(20)28/h6-8,13-14,17,19,21,25H,9-12,15H2,1-5H3,(H,29,32)/b7-6+,16-8+/t17-,19?,21?,25+,27+/m1/s1
InChIKeySDWLIZNZWWEVDN-UFUCTUKDSA-N
XLogP5.20
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of (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?
The InChIKey is SDWLIZNZWWEVDN-UFUCTUKDSA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-16-8-6-7-9-19-15-21(34-26(32)29-19)17(2)25-27(3,35-25)11-10-23(31)30(4)20-13-18(12-16)14-22(33-5)24(20)28/h6-8,13-14,17,19,21,25H,9-12,15H2,1-5H3,(H,29,32)/b7-6+,16-8+/t17-,19?,21?,25+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.04 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144746786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).