(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione

About (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione

(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione (PubChem CID 23239486) has the molecular formula C30H38IN3O4 and a molecular weight of 631.56 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione.

Molecular Properties

Compound Name	(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
PubChem CID	23239486
Molecular Formula	C30H38IN3O4
Molecular Weight	631.56 g/mol
Exact Mass	631.19
IUPAC Name	(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
SMILES	C[C@H](CI)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)C[C@H](O)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChI	InChI=1S/C30H38IN3O4/c1-18(17-31)21-9-10-22-27(21,2)12-11-23-28(3)24(36)15-20(35)16-29(28)13-14-30(22,23)34-26(38)32(25(37)33(29)34)19-7-5-4-6-8-19/h4-8,13-14,18,20-24,35-36H,9-12,15-17H2,1-3H3/t18-,20+,21-,22-,23-,24+,27-,28+,29-,30+/m1/s1
InChIKey	AKCRICBHDREBAE-AAENEPBXSA-N
XLogP	3.81
TPSA	89.39 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?

The IUPAC name of (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione (CID 23239486) is (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione.

What is the SMILES notation for (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?

The canonical SMILES for (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione is C[C@H](CI)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)C[C@H](O)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13.

What is the InChIKey of (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?

The InChIKey is AKCRICBHDREBAE-AAENEPBXSA-N. The full InChI is InChI=1S/C30H38IN3O4/c1-18(17-31)21-9-10-22-27(21,2)12-11-23-28(3)24(36)15-20(35)16-29(28)13-14-30(22,23)34-26(38)32(25(37)33(29)34)19-7-5-4-6-8-19/h4-8,13-14,18,20-24,35-36H,9-12,15-17H2,1-3H3/t18-,20+,21-,22-,23-,24+,27-,28+,29-,30+/m1/s1.

What are the key properties of (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?

(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione has a molecular weight of 631.56 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione is sourced from PubChem (CID 23239486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).