(2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione

C23H28N2O7 — CID 101323717

IUPAC(2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione
SMILESCOc1ccc2c3c1O[C@H](OC)C(=O)N3[C@]1(O)[C@@H]3O[C@H](C)[C@@H]4C(=O)[C@]21CCN(C)CC[C@@H]43
InChIInChI=1S/C23H28N2O7/c1-11-15-12-7-9-24(2)10-8-22(18(15)26)13-5-6-14(29-3)17-16(13)25(20(27)21(30-4)32-17)23(22,28)19(12)31-11/h5-6,11-12,15,19,21,28H,7-10H2,1-4H3/t11-,12+,15+,19-,21+,22+,23+/m1/s1
InChIKeyOMJQNBCIUNDXNR-YYKUTZAYSA-N
MW444.48 g/mol
LogP0.66
Rot. Bonds2

About (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione

(2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione (PubChem CID 101323717) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione.

Molecular Properties

Compound Name(2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione
PubChem CID101323717
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name(2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione
SMILESCOc1ccc2c3c1O[C@H](OC)C(=O)N3[C@]1(O)[C@@H]3O[C@H](C)[C@@H]4C(=O)[C@]21CCN(C)CC[C@@H]43
InChIInChI=1S/C23H28N2O7/c1-11-15-12-7-9-24(2)10-8-22(18(15)26)13-5-6-14(29-3)17-16(13)25(20(27)21(30-4)32-17)23(22,28)19(12)31-11/h5-6,11-12,15,19,21,28H,7-10H2,1-4H3/t11-,12+,15+,19-,21+,22+,23+/m1/s1
InChIKeyOMJQNBCIUNDXNR-YYKUTZAYSA-N
XLogP0.66
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione?
The IUPAC name of (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione (CID 101323717) is (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione.
What is the SMILES notation for (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione?
The canonical SMILES for (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione is COc1ccc2c3c1O[C@H](OC)C(=O)N3[C@]1(O)[C@@H]3O[C@H](C)[C@@H]4C(=O)[C@]21CCN(C)CC[C@@H]43.
What is the InChIKey of (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione?
The InChIKey is OMJQNBCIUNDXNR-YYKUTZAYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-11-15-12-7-9-24(2)10-8-22(18(15)26)13-5-6-14(29-3)17-16(13)25(20(27)21(30-4)32-17)23(22,28)19(12)31-11/h5-6,11-12,15,19,21,28H,7-10H2,1-4H3/t11-,12+,15+,19-,21+,22+,23+/m1/s1.
What are the key properties of (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione?
(2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione has a molecular weight of 444.48 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,9R,10R,12R,13R,16S)-13-hydroxy-16,19-dimethoxy-5,10-dimethyl-11,17-dioxa-5,14-diazahexacyclo[12.7.1.12,9.02,13.08,12.018,22]tricosa-1(22),18,20-triene-15,23-dione is sourced from PubChem (CID 101323717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).