(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

C27H35ClN2O6 — CID 146228598

IUPAC(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1C[C@@H]1CC(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C27H35ClN2O6/c1-16-7-6-8-21(33-4)19-14-18(35-26(32)29-19)15-23-27(2,36-23)10-9-24(31)30(3)20-12-17(11-16)13-22(34-5)25(20)28/h6-8,12-13,18-19,21,23H,9-11,14-15H2,1-5H3,(H,29,32)/b8-6+,16-7+/t18-,19?,21+,23-,27-/m0/s1
InChIKeyDKNJSRFTJSGMMC-GFEWXRIZSA-N
MW519.04 g/mol
LogP4.58
Rot. Bonds2

About (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

(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 (PubChem CID 146228598) has the molecular formula C27H35ClN2O6 and a molecular weight of 519.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146228598
Molecular FormulaC27H35ClN2O6
Molecular Weight519.04 g/mol
Exact Mass518.22
IUPAC Name(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1C[C@@H]1CC(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C27H35ClN2O6/c1-16-7-6-8-21(33-4)19-14-18(35-26(32)29-19)15-23-27(2,36-23)10-9-24(31)30(3)20-12-17(11-16)13-22(34-5)25(20)28/h6-8,12-13,18-19,21,23H,9-11,14-15H2,1-5H3,(H,29,32)/b8-6+,16-7+/t18-,19?,21+,23-,27-/m0/s1
InChIKeyDKNJSRFTJSGMMC-GFEWXRIZSA-N
XLogP4.58
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1C[C@@H]1CC(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of (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?
The InChIKey is DKNJSRFTJSGMMC-GFEWXRIZSA-N. The full InChI is InChI=1S/C27H35ClN2O6/c1-16-7-6-8-21(33-4)19-14-18(35-26(32)29-19)15-23-27(2,36-23)10-9-24(31)30(3)20-12-17(11-16)13-22(34-5)25(20)28/h6-8,12-13,18-19,21,23H,9-11,14-15H2,1-5H3,(H,29,32)/b8-6+,16-7+/t18-,19?,21+,23-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.04 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146228598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).