(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

C22H30N6O5S2 — CID 101220586

IUPAC(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
SMILESCC(C)C[C@@H]1NC(=O)c2csc(n2)C(C)NC(=O)c2csc(n2)C(C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10?,11?,12-,13+,16+/m1/s1
InChIKeyNPBPDQUTCNAUEW-NJHYSFGNSA-N
MW522.65 g/mol
LogP1.29
Rot. Bonds3

About (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone (PubChem CID 101220586) has the molecular formula C22H30N6O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone.

Molecular Properties

Compound Name(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
PubChem CID101220586
Molecular FormulaC22H30N6O5S2
Molecular Weight522.65 g/mol
Exact Mass522.17
IUPAC Name(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
SMILESCC(C)C[C@@H]1NC(=O)c2csc(n2)C(C)NC(=O)c2csc(n2)C(C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10?,11?,12-,13+,16+/m1/s1
InChIKeyNPBPDQUTCNAUEW-NJHYSFGNSA-N
XLogP1.29
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The IUPAC name of (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone (CID 101220586) is (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone.
What is the SMILES notation for (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The canonical SMILES for (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone is CC(C)C[C@@H]1NC(=O)c2csc(n2)C(C)NC(=O)c2csc(n2)C(C)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The InChIKey is NPBPDQUTCNAUEW-NJHYSFGNSA-N. The full InChI is InChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10?,11?,12-,13+,16+/m1/s1.
What are the key properties of (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone has a molecular weight of 522.65 g/mol, XLogP of 1.29, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone is sourced from PubChem (CID 101220586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).